1-[(4-chlorophenyl)methyl]-N-methyl-N-(1-methylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 387631
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccc(cc1)Cl)C1CCN(CC1)C
• InChI: InChI=1S/C17H22ClN5O/c1-21-9-7-15(8-10-21)22(2)17(24)16-12-23(20-19-16)11-13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3
• InChIKey: BBRVDKQOJBKEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-(1-methylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-(1-methylpiperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-methyl-N-(1-methyl-4-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75632346
• LogD (pH = 7.4): 1.005439
• Log P: 2.0593967
• 摩尔折射率: 106.6867 cm^3
• 极化性: 36.030506 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4