N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 686852
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)nc[nH]c1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1c[nH]cn1)Cl
• InChI: InChI=1S/C19H23ClN4O3/c1-27-17-6-5-14(20)9-15(17)23-18(25)7-4-13-3-2-8-24(11-13)19(26)16-10-21-12-22-16/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,21,22)(H,23,25)
• InChIKey: DYEHBTXMQZCZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-imidazol-4-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.866431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1967468
• LogD (pH = 7.4): 2.2032986
• Log P: 2.2035284
• 摩尔折射率: 104.5389 cm^3
• 极化性: 39.22351 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -5.28
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5