5,6-dimethyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 773151
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-16-14-20(21(26)23-17(16)2)22(27)24-19-11-7-13-25(15-19)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: VPKJQMSZEVOVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[1-(3-phenylpropyl)-3-piperidinyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.00559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.60501134
• LogD (pH = 7.4): 1.1052403
• Log P: 2.4081845
• 摩尔折射率: 110.1385 cm^3
• 极化性: 41.723682 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.0
• LOG S: -4.86
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6