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

• ChemBase编号: 467137
• 分子式: C19H26ClN5O2
• 平均质量: 391.89504
• 单一同位素质量: 391.17750278
• SMILES: n1(cnnc1)CCN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)CCn1cnnc1
• InChI: InChI=1S/C19H26ClN5O2/c1-27-18-6-5-16(11-17(18)20)23-19(26)7-4-15-3-2-8-24(12-15)9-10-25-13-21-22-14-25/h5-6,11,13-15H,2-4,7-10,12H2,1H3,(H,23,26)
• InChIKey: APKPTJAKUKFZHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4262705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2662741
• LogD (pH = 7.4): 0.41955522
• Log P: 1.8015546
• 摩尔折射率: 109.1711 cm^3
• 极化性: 40.62174 Å^3
• 极化表面积: 72.28 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: 2.23
• LOG S: -3.96
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8