1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one

• ChemBase编号: 664955
• 分子式: C30H40F3N5O2
• 平均质量: 559.6661096
• 单一同位素质量: 559.31341021
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCN(C2)Cc2cnccc2)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C30H40F3N5O2/c31-30(32,33)25-5-1-6-26(18-25)36-14-16-37(17-15-36)28-10-13-35(20-23-4-2-11-34-19-23)21-24(28)8-9-29(40)38-12-3-7-27(38)22-39/h1-2,4-6,11,18-19,24,27-28,39H,3,7-10,12-17,20-22H2/t24-,27-,28+/m0/s1
• InChIKey: DQQMWSQCZHFASK-SAAIGDAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one
• 别名: {(2S)-1-[3-((3S,4R)-1-(3-pyridinylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoyl]-2-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3897557
• LogD (pH = 7.4): 1.195756
• Log P: 2.8039558
• 摩尔折射率: 150.8201 cm^3
• 极化性: 56.976494 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.54
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 8