4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

• ChemBase编号: 689582
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2c3c(ccc2)CCCC3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C19H25N5O/c1-13-20-18(23-22-13)15-9-11-24(12-10-15)19(25)21-17-8-4-6-14-5-2-3-7-16(14)17/h4,6,8,15H,2-3,5,7,9-12H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: JCTUOJRIDFOERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(5-methyl-2H-1,2,4-triazol-3-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• 别名: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.136809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4758625
• LogD (pH = 7.4): 3.4684036
• Log P: 3.4760702
• 摩尔折射率: 100.5961 cm^3
• 极化性: 36.747707 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.72
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2