2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 645746
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C(CN(Cc2cc3c(c(c2)OC)OCO3)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C21H33N3O4/c1-22-6-3-17(4-7-22)24-9-8-23(14-18(24)5-10-25)13-16-11-19(26-2)21-20(12-16)27-15-28-21/h11-12,17-18,25H,3-10,13-15H2,1-2H3
• InChIKey: DRCBAERNUHKLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.296585
• LogD (pH = 7.4): -1.3321655
• Log P: 0.6837553
• 摩尔折射率: 109.1599 cm^3
• 极化性: 42.992767 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: 0.81
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 5