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

• ChemBase编号: 538897
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)C(=O)N)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C(=O)N
• InChI: InChI=1S/C19H26N4O4/c20-18(24)19(25)23-5-1-2-15(12-23)22-8-6-21(7-9-22)11-14-3-4-16-17(10-14)27-13-26-16/h3-4,10,15H,1-2,5-9,11-13H2,(H2,20,24)
• InChIKey: RAVZIDWWBLAOHK-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}-2-oxoacetamide
• IUPAC传统名: 2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-oxoacetamide
• 别名: 2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-2-oxoacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 88.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.42

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.117892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8697815
• LogD (pH = 7.4): -0.18424611
• Log P: 0.24875055
• 摩尔折射率: 99.5363 cm^3
• 极化性: 38.93481 Å^3
• 极化表面积: 88.34 Å^2