N-(adamantan-1-yl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 670061
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H29N5O/c25-18(17-12-24(23-22-17)11-13-2-1-3-20-10-13)21-19-7-14-4-15(8-19)6-16(5-14)9-19/h12-16,20H,1-11H2,(H,21,25)
• InChIKey: WVXJVNKTLVDERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-1-adamantyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.969401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.513297
• LogD (pH = 7.4): -1.0419567
• Log P: 1.5940253
• 摩尔折射率: 107.4139 cm^3
• 极化性: 37.109673 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.08
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4