1-[(2-chlorophenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 686356
• 分子式: C19H23ClN6
• 平均质量: 370.87912
• 单一同位素质量: 370.16727245
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(Cl)cccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1Cl)Cn1cncc1
• InChI: InChI=1S/C19H23ClN6/c1-24-18(13-26-10-8-21-14-26)22-23-19(24)16-6-4-9-25(12-16)11-15-5-2-3-7-17(15)20/h2-3,5,7-8,10,14,16H,4,6,9,11-13H2,1H3
• InChIKey: XPDJLPNSRREYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-chlorobenzyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0395136
• LogD (pH = 7.4): 1.1978881
• Log P: 2.1149616
• 摩尔折射率: 105.3472 cm^3
• 极化性: 39.425148 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.67
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5