N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 532292
• 分子式: C21H29ClN4O2
• 平均质量: 404.93356
• 单一同位素质量: 404.19790387
• SMILES: c1(n(ccn1)CC)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1nccn1CC)Cl
• InChI: InChI=1S/C21H29ClN4O2/c1-3-26-12-10-23-20(26)15-25-11-4-5-16(14-25)6-9-21(27)24-18-13-17(22)7-8-19(18)28-2/h7-8,10,12-13,16H,3-6,9,11,14-15H2,1-2H3,(H,24,27)
• InChIKey: SBCKLVMLWQHTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.302467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3007032
• LogD (pH = 7.4): 2.8049197
• Log P: 3.114733
• 摩尔折射率: 113.5541 cm^3
• 极化性: 43.29204 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6