2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 577739
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H37N3O3/c1-18(2)25-8-5-20(6-9-25)26-11-10-24(17-21(26)7-12-27)16-19-3-4-22-23(15-19)29-14-13-28-22/h3-4,15,18,20-21,27H,5-14,16-17H2,1-2H3
• InChIKey: GGUAOPDRIOQYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9205348
• LogD (pH = 7.4): -1.0198182
• Log P: 1.5047086
• 摩尔折射率: 117.0546 cm^3
• 极化性: 45.998585 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: 2.82
• LOG S: -0.4
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5