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

• ChemBase编号: 685484
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CNC)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H30N4O3/c1-21-12-20(25)24-6-2-3-17(14-24)23-9-7-22(8-10-23)13-16-4-5-18-19(11-16)27-15-26-18/h4-5,11,17,21H,2-3,6-10,12-15H2,1H3
• InChIKey: CLMTYAYYTNJRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(methylamino)ethanone
• 别名: (2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5930877
• LogD (pH = 7.4): -1.3350848
• Log P: 0.6045496
• 摩尔折射率: 104.0535 cm^3
• 极化性: 41.06154 Å^3
• 极化表面积: 57.28 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: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.38
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5