N-(adamantan-1-yl)-3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 667841
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1nc(cn1CC1CN(C(=O)NC23CC4CC(C3)CC(C2)C4)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H32N6O/c21-10-18-13-26(24-23-18)12-14-2-1-3-25(11-14)19(27)22-20-7-15-4-16(8-20)6-17(5-15)9-20/h13-17H,1-12,21H2,(H,22,27)
• InChIKey: BQIYCRGXIJBNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• 别名: N-1-adamantyl-3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 114.9013 cm^3
• 极化性: 40.370968 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.932331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6006559
• LogD (pH = 7.4): 0.0644378
• Log P: 0.96486527

Provided by Chembridge

• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.9