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

• ChemBase编号: 646029
• 分子式: C33H39F3N4O2
• 平均质量: 580.6835696
• 单一同位素质量: 580.30251117
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccccc3)CCC(=O)Nc3ccc(cc3)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C33H39F3N4O2/c1-42-30-13-11-28(12-14-30)37-32(41)15-10-26-24-38(23-25-6-3-2-4-7-25)17-16-31(26)40-20-18-39(19-21-40)29-9-5-8-27(22-29)33(34,35)36/h2-9,11-14,22,26,31H,10,15-21,23-24H2,1H3,(H,37,41)/t26-,31+/m0/s1
• InChIKey: GIELLMUHPWLKQJ-SUYBVONHSA-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-(4-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
• 别名: 3-((3S*,4R*)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-(4-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.789658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2605017
• LogD (pH = 7.4): 3.901746
• Log P: 5.8823867
• 摩尔折射率: 162.5984 cm^3
• 极化性: 60.819633 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.54
• LOG S: -7.32
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8