N-(5-methoxy-2-methylphenyl)-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 793488
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCC(CC1)OCc1ncccc1)Nc1cc(ccc1C)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCC(CC1)OCc1ccccn1)C
• InChI: InChI=1S/C20H25N3O3/c1-15-6-7-18(25-2)13-19(15)22-20(24)23-11-8-17(9-12-23)26-14-16-5-3-4-10-21-16/h3-7,10,13,17H,8-9,11-12,14H2,1-2H3,(H,22,24)
• InChIKey: MEPGNFUQYKVYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methoxy-2-methylphenyl)-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(5-methoxy-2-methylphenyl)-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(5-methoxy-2-methylphenyl)-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.133706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2218316
• LogD (pH = 7.4): 2.2298672
• Log P: 2.2299716
• 摩尔折射率: 101.3045 cm^3
• 极化性: 38.490704 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.64
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5