N-(2-chloro-6-methylphenyl)-4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 368764
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1nc(cn1C1CCN(C(=O)Nc2c(Cl)cccc2C)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)C(=O)Nc1c(C)cccc1Cl)O
• InChI: InChI=1S/C17H22ClN5O2/c1-11-4-3-5-14(18)16(11)19-17(25)22-8-6-13(7-9-22)23-10-15(12(2)24)20-21-23/h3-5,10,12-13,24H,6-9H2,1-2H3,(H,19,25)
• InChIKey: ZPEYLDANBLFJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-4-[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.146205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1819808
• LogD (pH = 7.4): 2.1819744
• Log P: 2.1819818
• 摩尔折射率: 108.8061 cm^3
• 极化性: 36.50974 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.87
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3