N-(3-chloro-4-methoxyphenyl)-3-{1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 667302
• 分子式: C19H26ClN5O2
• 平均质量: 391.89504
• 单一同位素质量: 391.17750278
• SMILES: n1c([nH]nc1C)CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C19H26ClN5O2/c1-13-21-18(24-23-13)12-25-9-3-4-14(11-25)5-8-19(26)22-15-6-7-17(27-2)16(20)10-15/h6-7,10,14H,3-5,8-9,11-12H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: PBJNRHXQMZJQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 8.54052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5692016
• LogD (pH = 7.4): 2.7298856
• Log P: 2.7168
• 摩尔折射率: 108.4399 cm^3
• 极化性: 40.612267 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.14
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7