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

• ChemBase编号: 649950
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(Cl)cc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN5O2/c19-15-6-4-14(5-7-15)11-23-9-1-3-16(12-23)24-13-17(21-22-24)18(26)20-8-2-10-25/h4-7,13,16,25H,1-3,8-12H2,(H,20,26)
• InChIKey: KCUYICIBHUEYFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3184326
• LogD (pH = 7.4): 1.3146778
• Log P: 1.6629813
• 摩尔折射率: 112.7269 cm^3
• 极化性: 38.514503 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.99
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7