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

• ChemBase编号: 744058
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(n(cnn1)C)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H26ClN5O/c1-24-14-22-23-18(24)13-25-9-7-15(8-10-25)5-6-19(26)21-12-16-3-2-4-17(20)11-16/h2-4,11,14-15H,5-10,12-13H2,1H3,(H,21,26)
• InChIKey: CWGLMBRGNSGKQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.81042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13066073
• LogD (pH = 7.4): 1.3664961
• Log P: 1.5840955
• 摩尔折射率: 105.6897 cm^3
• 极化性: 39.908615 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: 1.71
• LOG S: -3.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7