4-[(dimethylamino)methyl]-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-ol

• ChemBase编号: 852184
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N1CCC(CC1)(CN(C)C)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(CC1(O)CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-19(2,24)9-8-16-6-5-7-17(14-16)18(23)22-12-10-20(25,11-13-22)15-21(3)4/h5-7,14,24-25H,8-13,15H2,1-4H3
• InChIKey: DRMFCQWYHTXWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.29292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0800183
• LogD (pH = 7.4): -0.57013744
• Log P: 1.1947429
• 摩尔折射率: 101.7917 cm^3
• 极化性: 39.05761 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: 0.48
• LOG S: -2.15
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6