3-[(dimethylamino)methyl]-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-ol

• ChemBase编号: 864446
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-19(2,24)11-9-16-7-5-8-17(13-16)18(23)22-12-6-10-20(25,15-22)14-21(3)4/h5,7-8,13,24-25H,6,9-12,14-15H2,1-4H3
• InChIKey: BWIOQPRMOZKJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.004214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5448896
• LogD (pH = 7.4): 0.052095484
• Log P: 1.6521457
• 摩尔折射率: 101.5709 cm^3
• 极化性: 39.057587 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: 0.31
• LOG S: -3.32
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6