1-{[1-(adamantane-1-carbonyl)piperidin-3-yl]methyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 513019
• 分子式: C24H37N5O2
• 平均质量: 427.58288
• 单一同位素质量: 427.29472545
• SMILES: c1(nnn(c1)CC1CN(C(=O)C23CC4CC(C2)CC(C3)C4)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)C12CC3CC(C2)CC(C1)C3)CC
• InChI: InChI=1S/C24H37N5O2/c1-3-27(4-2)22(30)21-16-29(26-25-21)15-17-6-5-7-28(14-17)23(31)24-11-18-8-19(12-24)10-20(9-18)13-24/h16-20H,3-15H2,1-2H3
• InChIKey: VYCRBBSYGMIZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(adamantane-1-carbonyl)piperidin-3-yl]methyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{[1-(adamantane-1-carbonyl)piperidin-3-yl]methyl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{[1-(1-adamantylcarbonyl)-3-piperidinyl]methyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7765954
• LogD (pH = 7.4): 2.7766678
• Log P: 2.7766685
• 摩尔折射率: 131.5015 cm^3
• 极化性: 46.086617 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.83
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4