3-(3-hydroxy-3-methylbutyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzamide

• ChemBase编号: 594455
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-20(2,25)10-9-16-6-3-7-17(14-16)19(24)21-11-5-13-22-12-4-8-18(23)15-22/h3,6-7,14,18,23,25H,4-5,8-13,15H2,1-2H3,(H,21,24)
• InChIKey: MJHQQLKHNSXICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(3-hydroxypiperidin-1-yl)propyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(3-hydroxy-1-piperidinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.5865755
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4878566
• LogD (pH = 7.4): 0.20532285
• Log P: 1.5646608
• 摩尔折射率: 101.65 cm^3
• 极化性: 39.057846 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.4
• LOG S: -2.94
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8