N-methyl-1-phenyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 365923
• 分子式: C26H31F3N2O
• 平均质量: 444.5323496
• 单一同位素质量: 444.23884828
• SMILES: C1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)(CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)C1(CC1)c1ccccc1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N2O/c1-30(24(32)25(13-14-25)22-7-3-2-4-8-22)19-21-11-16-31(17-12-21)15-10-20-6-5-9-23(18-20)26(27,28)29/h2-9,18,21H,10-17,19H2,1H3
• InChIKey: PEUFCDQDPKIALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-phenyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: N-methyl-1-phenyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]cyclopropane-1-carboxamide
• 别名: N-methyl-1-phenyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0912542
• LogD (pH = 7.4): 3.708277
• Log P: 5.265068
• 摩尔折射率: 121.8649 cm^3
• 极化性: 45.982887 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.8
• LOG S: -6.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7