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

• ChemBase编号: 450521
• 分子式: C32H45F3N4O2
• 平均质量: 574.7205096
• 单一同位素质量: 574.34946136
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)CC(C)C)CCC(=O)NCCc3ccc(cc3)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)CC(C)C
• InChI: InChI=1S/C32H45F3N4O2/c1-24(2)22-37-16-14-30(39-19-17-38(18-20-39)28-6-4-5-27(21-28)32(33,34)35)26(23-37)9-12-31(40)36-15-13-25-7-10-29(41-3)11-8-25/h4-8,10-11,21,24,26,30H,9,12-20,22-23H2,1-3H3,(H,36,40)/t26-,30+/m0/s1
• InChIKey: VLJJDKAFGLTFRY-FREGXXQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.001432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55859923
• LogD (pH = 7.4): 2.8260689
• Log P: 5.397783
• 摩尔折射率: 159.5392 cm^3
• 极化性: 60.455524 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -6.39
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9