N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 400764
• 分子式: C24H38FN3O
• 平均质量: 403.5764232
• 单一同位素质量: 403.29989107
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C24H38FN3O/c1-19(2)28-15-11-22(12-16-28)24(29)26(3)17-20-7-6-13-27(18-20)14-10-21-8-4-5-9-23(21)25/h4-5,8-9,19-20,22H,6-7,10-18H2,1-3H3
• InChIKey: ZJHUMQXIALRMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-isopropyl-N-methylpiperidine-4-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1-isopropyl-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9624796
• LogD (pH = 7.4): 0.16593441
• Log P: 3.3618724
• 摩尔折射率: 118.9073 cm^3
• 极化性: 45.85453 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.93
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6