4-(4-{2-[2-(dimethylamino)ethyl]piperidine-1-carbonyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 382226
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H34N2O2/c1-21(2,25)14-12-17-8-10-18(11-9-17)20(24)23-15-6-5-7-19(23)13-16-22(3)4/h8-11,19,25H,5-7,12-16H2,1-4H3
• InChIKey: JSXPQUULWQETMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-[2-(dimethylamino)ethyl]piperidine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{2-[2-(dimethylamino)ethyl]piperidine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-[4-({2-[2-(dimethylamino)ethyl]-1-piperidinyl}carbonyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38824993
• LogD (pH = 7.4): 1.0655386
• Log P: 2.9230075
• 摩尔折射率: 104.8554 cm^3
• 极化性: 40.285774 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7