3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 324293
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)NCC)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H30N4O3/c1-2-21-20(25)24-7-3-4-17(14-24)23-10-8-22(9-11-23)13-16-5-6-18-19(12-16)27-15-26-18/h5-6,12,17H,2-4,7-11,13-15H2,1H3,(H,21,25)
• InChIKey: GTBMHCLHVYRFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-ethylpiperidine-1-carboxamide
• 别名: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-N-ethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.655911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0649178
• LogD (pH = 7.4): 0.69150287
• Log P: 1.3430375
• 摩尔折射率: 104.2412 cm^3
• 极化性: 40.674713 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -1.75
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 3