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

• ChemBase编号: 840536
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N1CCCCCC1)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)N1CCCCCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H36N2O4/c1-21-7-6-12-29(17-21)18-24-15-22(23-9-11-26-27(16-23)34-20-33-26)8-10-25(24)32-19-28(31)30-13-4-2-3-5-14-30/h8-11,15-16,21H,2-7,12-14,17-20H2,1H3
• InChIKey: BKWARHSPVCTDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]ethan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]ethanone
• 别名: 1-({4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}acetyl)azepane

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4810236
• LogD (pH = 7.4): 3.0970151
• Log P: 4.656097
• 摩尔折射率: 133.0238 cm^3
• 极化性: 53.315067 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: 5.73
• LOG S: -4.05
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6