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

• ChemBase编号: 328783
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C2CN(CC(=O)NCC)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCNC(=O)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H32N4O3/c1-2-22-21(26)15-24-7-3-4-18(14-24)25-10-8-23(9-11-25)13-17-5-6-19-20(12-17)28-16-27-19/h5-6,12,18H,2-4,7-11,13-16H2,1H3,(H,22,26)
• InChIKey: JXWQMNVABKFCDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.854358
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6801822
• LogD (pH = 7.4): 0.056693833
• Log P: 1.1207294
• 摩尔折射率: 109.2001 cm^3
• 极化性: 42.90182 Å^3
• 极化表面积: 57.28 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.83
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6