3-(1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)propan-1-ol

• ChemBase编号: 630426
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)C(=O)c1nnn(c1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c19-16-7-1-4-15(10-16)12-23-13-17(20-21-23)18(25)22-8-2-5-14(11-22)6-3-9-24/h1,4,7,10,13-14,24H,2-3,5-6,8-9,11-12H2
• InChIKey: DIEIAYCRUMLTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)propan-1-ol
• IUPAC传统名: 3-(1-{1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)propan-1-ol
• 别名: 3-(1-{[1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7003882
• LogD (pH = 7.4): 2.7003882
• Log P: 2.7003882
• 摩尔折射率: 108.9799 cm^3
• 极化性: 36.986675 Å^3
• 极化表面积: 71.25 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: 1.66
• LOG S: -4.76
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6