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

• ChemBase编号: 447752
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-22-13-10-19(11-14-22)23(15-9-17-6-3-2-4-7-17)20(24)18-8-5-12-21-16-18/h2-8,12,16,19H,9-11,13-15H2,1H3
• InChIKey: FJULCGFQQOWGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 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): -0.71330845
• LogD (pH = 7.4): 1.0545968
• Log P: 2.0935063
• 摩尔折射率: 97.5916 cm^3
• 极化性: 37.40008 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: 2.05
• LOG S: -3.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5