5-chloro-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 461034
• 分子式: C21H25ClFN3O
• 平均质量: 389.8941032
• 单一同位素质量: 389.16701834
• SMILES: C(=O)(c1cc(Cl)cnc1)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1cncc(c1)Cl)C
• InChI: InChI=1S/C21H25ClFN3O/c1-25(21(27)18-12-19(22)14-24-13-18)15-17-6-9-26(10-7-17)8-5-16-3-2-4-20(23)11-16/h2-4,11-14,17H,5-10,15H2,1H3
• InChIKey: MVUPOTJNAIOUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridine-3-carboxamide
• 别名: 5-chloro-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37159425
• LogD (pH = 7.4): 2.1100209
• Log P: 3.3008537
• 摩尔折射率: 107.4308 cm^3
• 极化性: 40.70403 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6