N-(5-chloro-2-methoxyphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 520987
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)OCc1cccnc1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-25-18-5-4-15(20)11-17(18)22-19(24)23-9-6-16(7-10-23)26-13-14-3-2-8-21-12-14/h2-5,8,11-12,16H,6-7,9-10,13H2,1H3,(H,22,24)
• InChIKey: WYLCRQBFGUFKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.704062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1789737
• LogD (pH = 7.4): 2.2382772
• Log P: 2.2391229
• 摩尔折射率: 101.5903 cm^3
• 极化性: 38.614063 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: 2.66
• LOG S: -2.91
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5