1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 861564
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(nnn(c1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cc(Cl)ccc1O)NC1CC1
• InChI: InChI=1S/C18H22ClN5O2/c19-13-1-4-17(25)12(9-13)10-23-7-5-15(6-8-23)24-11-16(21-22-24)18(26)20-14-2-3-14/h1,4,9,11,14-15,25H,2-3,5-8,10H2,(H,20,26)
• InChIKey: DAEQFAWPQKQVLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.6629095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69335175
• LogD (pH = 7.4): 0.94356674
• Log P: 1.1946188
• 摩尔折射率: 110.9821 cm^3
• 极化性: 37.778313 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -4.47
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5