N3-(1-benzylpiperidin-4-yl)-N5-cycloheptyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 537328
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CC(n1cc(C(=O)NC2CCN(CC2)Cc2ccccc2)c(=O)c(c1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C29H40N4O3/c1-21(2)33-19-25(28(35)30-23-12-8-3-4-9-13-23)27(34)26(20-33)29(36)31-24-14-16-32(17-15-24)18-22-10-6-5-7-11-22/h5-7,10-11,19-21,23-24H,3-4,8-9,12-18H2,1-2H3,(H,30,35)(H,31,36)
• InChIKey: JANZRDHJPKQJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzylpiperidin-4-yl)-N5-cycloheptyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzylpiperidin-4-yl)-N5-cycloheptyl-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-N'-cycloheptyl-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.022445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0096052
• LogD (pH = 7.4): 2.7681537
• Log P: 3.433254
• 摩尔折射率: 143.3438 cm^3
• 极化性: 55.16568 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -6.64
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6