N-(1,4-dioxan-2-ylmethyl)-2-oxo-6-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 680357
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(N2CCCC2)CC1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)N1CCCC1)NCC1COCCO1
• InChI: InChI=1S/C21H32N4O4/c26-20(22-13-18-15-28-11-12-29-18)19-4-3-16(23-21(19)27)14-24-9-5-17(6-10-24)25-7-1-2-8-25/h3-4,17-18H,1-2,5-15H2,(H,22,26)(H,23,27)
• InChIKey: LEIBVINQJHCNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-oxo-6-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-oxo-6-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-pyridine-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-oxo-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.996183
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8891454
• LogD (pH = 7.4): -3.81761
• Log P: -1.6533897
• 摩尔折射率: 112.7084 cm^3
• 极化性: 42.89044 Å^3
• 极化表面积: 83.14 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: 6
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.59
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6