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

• ChemBase编号: 326989
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)C(C)(C)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H33N3O3/c1-22(2,3)21(26)25-8-4-5-18(15-25)24-11-9-23(10-12-24)14-17-6-7-19-20(13-17)28-16-27-19/h6-7,13,18H,4-5,8-12,14-16H2,1-3H3
• InChIKey: DSIZCHYSSGNLOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.560679
• LogD (pH = 7.4): 2.3042521
• Log P: 2.8956354
• 摩尔折射率: 109.6216 cm^3
• 极化性: 43.215168 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 1.89
• LOG S: -3.64
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4