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

• ChemBase编号: 824374
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)cc(=O)[nH]c(c1)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(C)[nH]c(=O)c1)CC1CCCO1
• InChI: InChI=1S/C21H33N3O4/c1-16-12-18(13-20(25)22-16)21(26)24(15-19-4-3-10-28-19)14-17-5-7-23(8-6-17)9-11-27-2/h12-13,17,19H,3-11,14-15H2,1-2H3,(H,22,25)
• InChIKey: VNXZYQNBACZZKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.970037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.952264
• LogD (pH = 7.4): -1.2875899
• Log P: 0.15341839
• 摩尔折射率: 111.0465 cm^3
• 极化性: 42.08282 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.97
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 8