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

• ChemBase编号: 740862
• 分子式: C30H40F3N5O
• 平均质量: 543.6667096
• 单一同位素质量: 543.31849559
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ncccc3)CCC(=O)N3CCCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCCCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C30H40F3N5O/c31-30(32,33)25-7-6-9-27(21-25)36-17-19-37(20-18-36)28-12-16-35(23-26-8-2-3-13-34-26)22-24(28)10-11-29(39)38-14-4-1-5-15-38/h2-3,6-9,13,21,24,28H,1,4-5,10-12,14-20,22-23H2/t24-,28+/m0/s1
• InChIKey: UREDHPPGYYVWQG-RBJSKKJNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(piperidin-1-yl)-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one
• 别名: 1-[(3S*,4R*)-3-[3-oxo-3-(1-piperidinyl)propyl]-1-(2-pyridinylmethyl)-4-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35770446
• LogD (pH = 7.4): 2.5620906
• Log P: 3.9603312
• 摩尔折射率: 148.9364 cm^3
• 极化性: 56.324017 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.74
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 7