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

• ChemBase编号: 355963
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(n(cnn1)C)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1nncn1C
• InChI: InChI=1S/C19H26ClN5O/c1-24-14-22-23-18(24)13-25-10-4-5-15(12-25)8-9-19(26)21-11-16-6-2-3-7-17(16)20/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,21,26)
• InChIKey: IBBHGQLDLDVRRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.674442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17125393
• LogD (pH = 7.4): 1.5219502
• Log P: 1.6620492
• 摩尔折射率: 105.6127 cm^3
• 极化性: 39.912556 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: 1.88
• LOG S: -3.55
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7