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

• ChemBase编号: 646382
• 分子式: C22H29F3N2O
• 平均质量: 394.4736696
• 单一同位素质量: 394.22319822
• SMILES: C(c1cc(CCN2CC(CN(C(=O)C3CC=CC3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)C1CC=CC1
• InChI: InChI=1S/C22H29F3N2O/c1-26(21(28)19-8-2-3-9-19)15-18-7-5-12-27(16-18)13-11-17-6-4-10-20(14-17)22(23,24)25/h2-4,6,10,14,18-19H,5,7-9,11-13,15-16H2,1H3
• InChIKey: BFLWBQKPSRUFCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9270722
• LogD (pH = 7.4): 2.5049787
• Log P: 4.144022
• 摩尔折射率: 107.4887 cm^3
• 极化性: 39.866314 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: 3.82
• LOG S: -5.34
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7