1-cyclopentyl-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 490837
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H30N6O/c25-18(23-10-8-22(9-11-23)16-5-1-2-6-16)17-14-24(21-20-17)13-15-4-3-7-19-12-15/h14-16,19H,1-13H2
• InChIKey: VRBBGLAEZQJAGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2761383
• LogD (pH = 7.4): -2.1273453
• Log P: 1.0518099
• 摩尔折射率: 109.1571 cm^3
• 极化性: 37.52349 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.25
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4