N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 543151
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(C)c([nH]c1=O)C)CC1CCCO1
• InChI: InChI=1S/C22H35N3O4/c1-16-13-20(21(26)23-17(16)2)22(27)25(15-19-5-4-11-29-19)14-18-6-8-24(9-7-18)10-12-28-3/h13,18-19H,4-12,14-15H2,1-3H3,(H,23,26)
• InChIKey: YTBXFRISTYWIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-5,6-dimethyl-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.005495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5567188
• LogD (pH = 7.4): -0.89204234
• Log P: 0.5489689
• 摩尔折射率: 115.4036 cm^3
• 极化性: 43.92044 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: 0.93
• LOG S: -2.0
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 7