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

• ChemBase编号: 860460
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)C(C)C)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-18(2)22-14-13-21(23(28)25-22)24(29)26(3)20-12-8-16-27(17-20)15-7-11-19-9-5-4-6-10-19/h4-6,9-10,13-14,18,20H,7-8,11-12,15-17H2,1-3H3,(H,25,28)
• InChIKey: VLPNVKHSSMGOFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.700383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13806705
• LogD (pH = 7.4): 1.7818844
• Log P: 3.1740859
• 摩尔折射率: 119.7488 cm^3
• 极化性: 45.410954 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.6
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 7