1-(2-methylphenyl)-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane

• ChemBase编号: 823998
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H30N6O/c1-17-6-2-3-8-20(17)25-10-5-11-26(13-12-25)21(28)19-16-27(24-23-19)15-18-7-4-9-22-14-18/h2-3,6,8,16,18,22H,4-5,7,9-15H2,1H3
• InChIKey: MEYTWCZAADTKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylphenyl)-4-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1961032
• LogD (pH = 7.4): -0.60047
• Log P: 2.1616094
• 摩尔折射率: 123.149 cm^3
• 极化性: 41.850452 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.86
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4