1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)piperazine

• ChemBase编号: 410770
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H29N5O3/c28-22(19-15-27(24-23-19)18-5-3-1-2-4-6-18)26-11-9-25(10-12-26)14-17-7-8-20-21(13-17)30-16-29-20/h7-8,13,15,18H,1-6,9-12,14,16H2
• InChIKey: MJNSLJPIOADNBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5467486
• LogD (pH = 7.4): 3.1269164
• Log P: 3.142738
• 摩尔折射率: 123.863 cm^3
• 极化性: 43.270687 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.86
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4