4-{3-[3-(dimethylamino)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 490520
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,23)11-10-15-7-5-8-16(13-15)18(22)21-12-6-9-17(14-21)20(3)4/h5,7-8,13,17,23H,6,9-12,14H2,1-4H3
• InChIKey: PCTYAQRCQYJPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(dimethylamino)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[3-(dimethylamino)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[3-(dimethylamino)-1-piperidinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.739613
• LogD (pH = 7.4): 0.8897785
• Log P: 2.4184792
• 摩尔折射率: 95.389 cm^3
• 极化性: 36.598755 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5