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

• ChemBase编号: 822779
• 分子式: C22H24ClN5O
• 平均质量: 409.91186
• 单一同位素质量: 409.16693809
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)nnn(c1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C22H24ClN5O/c23-18-7-5-6-17(14-18)15-27-16-21(25-26-27)22(29)28-13-4-2-9-20(28)11-10-19-8-1-3-12-24-19/h1,3,5-8,12,14,16,20H,2,4,9-11,13,15H2
• InChIKey: LKYVKIPZIHAIGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0093207
• LogD (pH = 7.4): 4.0560384
• Log P: 4.05667
• 摩尔折射率: 124.4357 cm^3
• 极化性: 43.185623 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 3.04
• LOG S: -5.79
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6