N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]-1-(2-methylpropyl)piperidin-4-amine

• ChemBase编号: 655331
• 分子式: C21H36N6
• 平均质量: 372.55074
• 单一同位素质量: 372.30014518
• SMILES: n1(nnc(n1)C)C12CC3(NC4CCN(CC4)CC(C)C)CC(C1)CC(C2)C3
• Canonical SMILES: CC(CN1CCC(CC1)NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C)C
• InChI: InChI=1S/C21H36N6/c1-15(2)13-26-6-4-19(5-7-26)22-20-9-17-8-18(10-20)12-21(11-17,14-20)27-24-16(3)23-25-27/h15,17-19,22H,4-14H2,1-3H3
• InChIKey: IDSBKMKAEBJREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]-1-(2-methylpropyl)piperidin-4-amine
• IUPAC传统名: N-[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]-1-(2-methylpropyl)piperidin-4-amine
• 别名: 1-isobutyl-N-[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5792835
• LogD (pH = 7.4): -1.6347034
• Log P: 2.3164349
• 摩尔折射率: 120.7322 cm^3
• 极化性: 42.191006 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.15
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5