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

• ChemBase编号: 710172
• 分子式: C22H31F3N2O
• 平均质量: 396.4895496
• 单一同位素质量: 396.23884828
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)C3CCCC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)C1CCCC1
• InChI: InChI=1S/C22H31F3N2O/c1-26(21(28)19-6-2-3-7-19)16-18-10-13-27(14-11-18)12-9-17-5-4-8-20(15-17)22(23,24)25/h4-5,8,15,18-19H,2-3,6-7,9-14,16H2,1H3
• InChIKey: QCBGFNSQARJFNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2905726
• LogD (pH = 7.4): 2.9075959
• Log P: 4.464387
• 摩尔折射率: 106.4709 cm^3
• 极化性: 40.11416 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6