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

• ChemBase编号: 507718
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C2CN(CC(CO)(C)C)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: OCC(CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C22H35N3O3/c1-22(2,16-26)15-24-7-3-4-19(14-24)25-10-8-23(9-11-25)13-18-5-6-20-21(12-18)28-17-27-20/h5-6,12,19,26H,3-4,7-11,13-17H2,1-2H3
• InChIKey: PYPDEAUQYQLJLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088293
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6567369
• LogD (pH = 7.4): -0.028943678
• Log P: 2.2107375
• 摩尔折射率: 111.565 cm^3
• 极化性: 44.153385 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -0.27
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 6