N-(5-chloro-2-methoxyphenyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 553463
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)c1nccn1C)Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-21-10-7-19-16(21)12-5-8-22(9-6-12)17(23)20-14-11-13(18)3-4-15(14)24-2/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,20,23)
• InChIKey: ZWPZQBFMLMDTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-4-(1-methylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-4-(1-methyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.704596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5732188
• LogD (pH = 7.4): 2.2364552
• Log P: 2.2691092
• 摩尔折射率: 94.7475 cm^3
• 极化性: 35.56562 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3