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

• ChemBase编号: 501370
• 分子式: C27H41F3N4O
• 平均质量: 494.6358496
• 单一同位素质量: 494.32324661
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)CC(C)C)CCC(=O)N3CCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)N1CCCC1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C27H41F3N4O/c1-21(2)19-31-13-10-25(22(20-31)8-9-26(35)34-11-3-4-12-34)33-16-14-32(15-17-33)24-7-5-6-23(18-24)27(28,29)30/h5-7,18,21-22,25H,3-4,8-17,19-20H2,1-2H3/t22-,25+/m0/s1
• InChIKey: PVQOTGFFPYZNIR-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66739047
• LogD (pH = 7.4): 1.6000793
• Log P: 4.171793
• 摩尔折射率: 136.1461 cm^3
• 极化性: 51.32016 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.34
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6