3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 760584
• 分子式: C33H46F3N5O
• 平均质量: 585.7464496
• 单一同位素质量: 585.36544578
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccccc3)CCC(=O)NCCN3CCCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1)NCCN1CCCCC1
• InChI: InChI=1S/C33H46F3N5O/c34-33(35,36)29-10-7-11-30(24-29)40-20-22-41(23-21-40)31-14-18-39(25-27-8-3-1-4-9-27)26-28(31)12-13-32(42)37-15-19-38-16-5-2-6-17-38/h1,3-4,7-11,24,28,31H,2,5-6,12-23,25-26H2,(H,37,42)/t28-,31+/m0/s1
• InChIKey: CRGAFPVAESZAOY-QCENPCRXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• 别名: 3-((3S*,4R*)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-[2-(1-piperidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.006413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.553148
• LogD (pH = 7.4): 1.8488051
• Log P: 4.8915
• 摩尔折射率: 164.7379 cm^3
• 极化性: 62.40145 Å^3
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.86
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 10