1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 745542
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(n(c(cc1=O)C)CC1CCCCC1)COC)C(=O)NCc1ccncc1
• Canonical SMILES: COCc1c(C(=O)NCc2ccncc2)c(=O)cc(n1CC1CCCCC1)C
• InChI: InChI=1S/C22H29N3O3/c1-16-12-20(26)21(22(27)24-13-17-8-10-23-11-9-17)19(15-28-2)25(16)14-18-6-4-3-5-7-18/h8-12,18H,3-7,13-15H2,1-2H3,(H,24,27)
• InChIKey: RFLIVMRZFOICEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-4-oxo-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-4-oxo-N-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.043918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1725378
• LogD (pH = 7.4): 2.280601
• Log P: 2.282222
• 摩尔折射率: 111.8381 cm^3
• 极化性: 41.903282 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.43
• LOG S: -4.13
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6