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

• ChemBase编号: 832203
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: C(=O)(N1CCC(N2CC(CO)CCC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H36N2O3/c1-23(2,28)11-8-18-5-3-7-20(15-18)22(27)24-13-9-21(10-14-24)25-12-4-6-19(16-25)17-26/h3,5,7,15,19,21,26,28H,4,6,8-14,16-17H2,1-2H3
• InChIKey: CYBISUOGNGLMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(3-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(3-{[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.106639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5911709
• LogD (pH = 7.4): -0.26950318
• Log P: 1.7812933
• 摩尔折射率: 114.0533 cm^3
• 极化性: 43.853737 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -3.04
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6