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

• ChemBase编号: 624601
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(Cl)cc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H24ClN5O2/c1-22(10-11-25)18(26)17-13-24(21-20-17)16-6-8-23(9-7-16)12-14-2-4-15(19)5-3-14/h2-5,13,16,25H,6-12H2,1H3
• InChIKey: JJSZMJAVVOLGLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88591564
• LogD (pH = 7.4): 0.83959335
• Log P: 1.3692946
• 摩尔折射率: 112.979 cm^3
• 极化性: 38.514446 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.96
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6