N-(2,6-dimethoxypyridin-3-yl)-4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 575013
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H23N5O4/c1-25-14-4-3-13(15(20-14)26-2)19-16(23)22-8-5-17(24,6-9-22)11-21-10-7-18-12-21/h3-4,7,10,12,24H,5-6,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: CNLAVYOVXIIDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethoxypyridin-3-yl)-4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,6-dimethoxypyridin-3-yl)-4-hydroxy-4-(imidazol-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-(2,6-dimethoxypyridin-3-yl)-4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.296354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.40086076
• LogD (pH = 7.4): 0.063588284
• Log P: 0.1294181
• 摩尔折射率: 96.342 cm^3
• 极化性: 36.00519 Å^3
• 极化表面积: 101.74 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: 6
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.44
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5