N-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methylcyclobutanecarboxamide

• ChemBase编号: 387157
• 分子式: C27H32ClFN2O2
• 平均质量: 471.0065832
• 单一同位素质量: 470.21363417
• SMILES: N(C(=O)C1CCC1)(C(Cc1c(C)cccc1)C1CCN(C(=O)c2cc(c(cc2)F)Cl)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)F)Cc1ccccc1C)C)C1CCC1
• InChI: InChI=1S/C27H32ClFN2O2/c1-18-6-3-4-7-21(18)17-25(30(2)26(32)20-8-5-9-20)19-12-14-31(15-13-19)27(33)22-10-11-24(29)23(28)16-22/h3-4,6-7,10-11,16,19-20,25H,5,8-9,12-15,17H2,1-2H3
• InChIKey: RRXSAJHNZYXELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methylcyclobutanecarboxamide
• IUPAC传统名: N-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methylcyclobutanecarboxamide
• 别名: N-[1-[1-(3-chloro-4-fluorobenzoyl)-4-piperidinyl]-2-(2-methylphenyl)ethyl]-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.542973
• LogD (pH = 7.4): 5.5429735
• Log P: 5.5429735
• 摩尔折射率: 130.5705 cm^3
• 极化性: 49.76755 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.49
• LOG S: -6.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6