N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methylpiperidin-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 687065
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(=O)[nH]c(cc1)CN1C(C)CCCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CC1CCCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4/c1-14-4-2-3-9-24(14)12-16-6-7-17(21(26)23-16)20(25)22-11-15-5-8-18-19(10-15)28-13-27-18/h5-8,10,14H,2-4,9,11-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: BRROOSYSCAONBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.17859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1828878
• LogD (pH = 7.4): 0.58902466
• Log P: 1.3971114
• 摩尔折射率: 106.8684 cm^3
• 极化性: 40.587543 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.79
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5