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

• ChemBase编号: 601267
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(n(cnn1)CC)CN1CC(CCC(=O)Nc2ccc(Cl)cc2)CCC1
• Canonical SMILES: CCn1cnnc1CN1CCCC(C1)CCC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN5O/c1-2-25-14-21-23-18(25)13-24-11-3-4-15(12-24)5-10-19(26)22-17-8-6-16(20)7-9-17/h6-9,14-15H,2-5,10-13H2,1H3,(H,22,26)
• InChIKey: ZGWYDKZIQBSRNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.785299
• LogD (pH = 7.4): 2.1612244
• Log P: 2.3119524
• 摩尔折射率: 107.3071 cm^3
• 极化性: 39.897713 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7