2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 819354
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N1CCCC1)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)N1CCCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H32N2O4/c1-19-5-4-10-27(15-19)16-22-13-20(21-7-9-24-25(14-21)32-18-31-24)6-8-23(22)30-17-26(29)28-11-2-3-12-28/h6-9,13-14,19H,2-5,10-12,15-18H2,1H3
• InChIKey: HIHWBVSTWFUZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-{5-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(1-pyrrolidinyl)ethoxy]benzyl}-3-methylpiperidine

理论计算性质

JChem

• Acid pKa: 16.586187
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5918862
• LogD (pH = 7.4): 2.2078779
• Log P: 3.7669594
• 摩尔折射率: 123.8218 cm^3
• 极化性: 49.62696 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.44
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6