2-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}-N-methylacetamide

• ChemBase编号: 696540
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1CCC(CC(=O)NC)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,25)10-7-15-5-4-6-17(13-15)19(24)22-11-8-16(9-12-22)14-18(23)21-3/h4-6,13,16,25H,7-12,14H2,1-3H3,(H,21,23)
• InChIKey: JOUQYYUAJUXFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}-N-methylacetamide
• 别名: 2-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-piperidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.213729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6127154
• LogD (pH = 7.4): 1.6127156
• Log P: 1.6127156
• 摩尔折射率: 99.8346 cm^3
• 极化性: 38.12304 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.28
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6