1-(piperidin-3-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 747406
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H27N5O/c26-20(19-14-25(24-23-19)13-16-4-3-9-21-11-16)22-12-15-7-8-17-5-1-2-6-18(17)10-15/h7-8,10,14,16,21H,1-6,9,11-13H2,(H,22,26)
• InChIKey: BYFPFEXOQDBPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-3-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(piperidin-3-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(piperidin-3-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42796084
• LogD (pH = 7.4): 0.04376657
• Log P: 2.6537242
• 摩尔折射率: 113.8919 cm^3
• 极化性: 38.784035 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5