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

• ChemBase编号: 843823
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C2CN(CC(=O)N)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H28N4O3/c20-19(24)13-22-5-1-2-16(12-22)23-8-6-21(7-9-23)11-15-3-4-17-18(10-15)26-14-25-17/h3-4,10,16H,1-2,5-9,11-14H2,(H2,20,24)
• InChIKey: LUORBHOQIOWGCT-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}acetamide
• IUPAC传统名: 2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}acetamide
• 别名: 2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.32265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0845523
• LogD (pH = 7.4): -0.4707033
• Log P: 0.54024535
• 摩尔折射率: 99.5548 cm^3
• 极化性: 39.221813 Å^3
• 极化表面积: 71.27 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: -0.3
• LOG S: -2.88
• 极化表面积: 71.27 Å^2
• 可自由旋转的化学键: 5