4-(3-ethyl-4-methylpiperazin-1-yl)adamantan-1-ol

• ChemBase编号: 632061
• 分子式: C17H30N2O
• 平均质量: 278.4329
• 单一同位素质量: 278.23581359
• SMILES: N1(C2C3CC4(CC2CC(C3)C4)O)CC(N(CC1)C)CC
• Canonical SMILES: CCC1CN(CCN1C)C1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C17H30N2O/c1-3-15-11-19(5-4-18(15)2)16-13-6-12-7-14(16)10-17(20,8-12)9-13/h12-16,20H,3-11H2,1-2H3
• InChIKey: CTKNZZFMHHLGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-4-methylpiperazin-1-yl)adamantan-1-ol
• IUPAC传统名: 4-(3-ethyl-4-methylpiperazin-1-yl)adamantan-1-ol
• 别名: 4-(3-ethyl-4-methyl-1-piperazinyl)-1-adamantanol

理论计算性质

JChem

• Acid pKa: 14.750301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6353611
• LogD (pH = 7.4): -0.80641305
• Log P: 1.8369818
• 摩尔折射率: 82.1133 cm^3
• 极化性: 32.803883 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 0.6
• LOG S: -0.73
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2