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

• ChemBase编号: 740920
• 分子式: C19H27ClN6O
• 平均质量: 390.91028
• 单一同位素质量: 390.19348719
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCC1(CCN(CC1)C)N(C)C
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)c1nnn(c1)Cc1ccc(cc1)Cl)N(C)C
• InChI: InChI=1S/C19H27ClN6O/c1-24(2)19(8-10-25(3)11-9-19)14-21-18(27)17-13-26(23-22-17)12-15-4-6-16(20)7-5-15/h4-7,13H,8-12,14H2,1-3H3,(H,21,27)
• InChIKey: IMZUPWVVLRYOLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.702155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.961612
• LogD (pH = 7.4): -0.4373141
• Log P: 1.7781339
• 摩尔折射率: 119.6987 cm^3
• 极化性: 41.23243 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.2
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6