5-(4-methylpiperidine-1-carbonyl)-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 407221
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCC1(CCOCC1)c1ccccc1)C(C)C
• InChI: InChI=1S/C28H37N3O4/c1-20(2)31-17-23(25(32)24(18-31)27(34)30-13-9-21(3)10-14-30)26(33)29-19-28(11-15-35-16-12-28)22-7-5-4-6-8-22/h4-8,17-18,20-21H,9-16,19H2,1-3H3,(H,29,33)
• InChIKey: TWAVXCZRSXXIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperidine-1-carbonyl)-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxo-N-[(4-phenyloxan-4-yl)methyl]pyridine-3-carboxamide
• 别名: 1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.312455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7327878
• LogD (pH = 7.4): 2.7327886
• Log P: 2.7327886
• 摩尔折射率: 137.0388 cm^3
• 极化性: 52.493423 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -6.09
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5