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

• ChemBase编号: 494662
• 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)Nc3cc(OC)ccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C33H39F3N4O2/c1-42-30-12-6-10-28(22-30)37-32(41)14-13-26-24-38(23-25-7-3-2-4-8-25)16-15-31(26)40-19-17-39(18-20-40)29-11-5-9-27(21-29)33(34,35)36/h2-12,21-22,26,31H,13-20,23-24H2,1H3,(H,37,41)/t26-,31+/m0/s1
• InChIKey: RFYKGMBYUGOKGL-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-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-(3-methoxyphenyl)propanamide
• 别名: 3-((3S*,4R*)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2605019
• LogD (pH = 7.4): 3.901746
• Log P: 5.8823867
• 摩尔折射率: 162.5984 cm^3
• 极化性: 60.820377 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