3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 852640
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c2OCOc2ccc1)CN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C20H28N2O3/c23-19(22-11-1-2-12-22)9-8-16-5-4-10-21(13-16)14-17-6-3-7-18-20(17)25-15-24-18/h3,6-7,16H,1-2,4-5,8-15H2
• InChIKey: JYCYIRIQAVIXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(1,3-benzodioxol-4-ylmethyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28984943
• LogD (pH = 7.4): 1.4841349
• Log P: 2.3683176
• 摩尔折射率: 97.0052 cm^3
• 极化性: 38.005993 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 1.98
• LOG S: -1.97
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5