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

• ChemBase编号: 667631
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: N1(C(=O)C(=O)NC(C)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CC(NC(=O)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H32N4O4/c1-16(2)23-21(27)22(28)26-7-3-4-18(14-26)25-10-8-24(9-11-25)13-17-5-6-19-20(12-17)30-15-29-19/h5-6,12,16,18H,3-4,7-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: CJOVOTWIAGCIPK-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-oxo-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-N-isopropyl-2-oxoacetamide
• 别名: 2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-N-isopropyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.300672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.87272257
• LogD (pH = 7.4): 0.812812
• Log P: 1.2458096
• 摩尔折射率: 113.6004 cm^3
• 极化性: 44.44287 Å^3
• 极化表面积: 74.35 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: 0.25
• LOG S: -3.76
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5