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

• ChemBase编号: 706788
• 分子式: C34H42F3N5O
• 平均质量: 593.7253896
• 单一同位素质量: 593.33414565
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccccc3)CCC(=O)N(CCc3ncccc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C34H42F3N5O/c1-39(18-15-30-11-5-6-17-38-30)33(43)14-13-28-26-40(25-27-8-3-2-4-9-27)19-16-32(28)42-22-20-41(21-23-42)31-12-7-10-29(24-31)34(35,36)37/h2-12,17,24,28,32H,13-16,18-23,25-26H2,1H3/t28-,32+/m0/s1
• InChIKey: KZPNXDXELKEDEP-GMCHKSTQSA-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-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-((3S*,4R*)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40559238
• LogD (pH = 7.4): 3.0902257
• Log P: 5.0714507
• 摩尔折射率: 166.1064 cm^3
• 极化性: 62.92942 Å^3
• 极化表面积: 42.92 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: 0
• Log P: 4.1
• LOG S: -6.65
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 10