5-chloro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-3-carboxamide

• ChemBase编号: 740355
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: C(=O)(c1cc(Cl)cnc1)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cncc(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C20H24ClN3O/c1-23-10-8-19(9-11-23)24(12-7-16-5-3-2-4-6-16)20(25)17-13-18(21)15-22-14-17/h2-6,13-15,19H,7-12H2,1H3
• InChIKey: VIRMWUBFZFZNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 5-chloro-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09711384
• LogD (pH = 7.4): 1.6675922
• Log P: 2.697551
• 摩尔折射率: 102.3964 cm^3
• 极化性: 39.268353 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5