methyl 4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutanoate

• ChemBase编号: 739178
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: N1(C(=O)CCC(=O)OC)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H31N3O5/c1-28-22(27)7-6-21(26)25-8-2-3-18(15-25)24-11-9-23(10-12-24)14-17-4-5-19-20(13-17)30-16-29-19/h4-5,13,18H,2-3,6-12,14-16H2,1H3
• InChIKey: ITYVOAHIZZRFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutanoate
• 别名: methyl 4-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3628381
• LogD (pH = 7.4): 0.39675772
• Log P: 1.0668558
• 摩尔折射率: 111.5816 cm^3
• 极化性: 44.009197 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.25
• LOG S: -0.2
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6