N,N-dimethyl-6-{[1-(2-phenylethyl)piperidin-3-yl]amino}pyridine-3-carboxamide

• ChemBase编号: 555728
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(c1cnc(NC2CN(CCc3ccccc3)CCC2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NC1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-24(2)21(26)18-10-11-20(22-15-18)23-19-9-6-13-25(16-19)14-12-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,22,23)
• InChIKey: VFQZSLFOSZYCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{[1-(2-phenylethyl)piperidin-3-yl]amino}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{[1-(2-phenylethyl)piperidin-3-yl]amino}pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-{[1-(2-phenylethyl)-3-piperidinyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 19.156807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52885276
• LogD (pH = 7.4): 1.1230773
• Log P: 2.6181448
• 摩尔折射率: 107.8781 cm^3
• 极化性: 40.29712 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.4
• LOG S: -3.82
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6