1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 556910
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27NO4/c1-23(13-19-7-8-20-21(11-19)28-16-27-20)9-2-10-24(15-23)22(26)12-17-3-5-18(14-25)6-4-17/h3-8,11,25H,2,9-10,12-16H2,1H3
• InChIKey: BTUXAWNRZPMBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2789996
• LogD (pH = 7.4): 3.2789998
• Log P: 3.2789998
• 摩尔折射率: 107.2717 cm^3
• 极化性: 41.890083 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.66
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5