N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(1H-imidazol-2-yl)ethyl]piperidin-3-yl}propanamide

• ChemBase编号: 773426
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(ncc[nH]1)CCN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)CCc1ncc[nH]1
• InChI: InChI=1S/C20H27ClN4O2/c1-27-18-6-5-16(13-17(18)21)24-20(26)7-4-15-3-2-11-25(14-15)12-8-19-22-9-10-23-19/h5-6,9-10,13,15H,2-4,7-8,11-12,14H2,1H3,(H,22,23)(H,24,26)
• InChIKey: UZWQMDVRDXQEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(1H-imidazol-2-yl)ethyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(1H-imidazol-2-yl)ethyl]piperidin-3-yl}propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(1H-imidazol-2-yl)ethyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.576029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8485216
• LogD (pH = 7.4): 1.1899445
• Log P: 2.7712617
• 摩尔折射率: 108.6082 cm^3
• 极化性: 41.483788 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.37
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8