2-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 709498
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N2CCC(NCc3cc4c(OCO4)cc3)CC2)cc1
• Canonical SMILES: O=C(N1CCCC1)Cc1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H31N3O3/c29-25(28-11-1-2-12-28)16-19-3-6-22(7-4-19)27-13-9-21(10-14-27)26-17-20-5-8-23-24(15-20)31-18-30-23/h3-8,15,21,26H,1-2,9-14,16-18H2
• InChIKey: MEMXASARSHAZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)-1-(pyrrolidin-1-yl)ethanone
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42351744
• LogD (pH = 7.4): 0.697379
• Log P: 2.7567098
• 摩尔折射率: 121.4867 cm^3
• 极化性: 46.895313 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -4.34
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6