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

• ChemBase编号: 331703
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H29N5O/c27-21(23-14-16-8-9-17-5-1-2-6-18(17)13-16)20-15-26(25-24-20)12-10-19-7-3-4-11-22-19/h8-9,13,15,19,22H,1-7,10-12,14H2,(H,23,27)
• InChIKey: WSJDFTKHTQZJRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7441845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.029810453
• LogD (pH = 7.4): 0.44650653
• Log P: 3.096853
• 摩尔折射率: 118.4183 cm^3
• 极化性: 40.624767 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.43
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6