[5-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 336326
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(oc(cc1)CO)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O4/c21-11-16-5-4-15(24-16)10-20-7-1-2-14(9-20)19-13-3-6-17-18(8-13)23-12-22-17/h3-6,8,14,19,21H,1-2,7,9-12H2
• InChIKey: JHWQPDBJOSPYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: (5-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0453521
• LogD (pH = 7.4): 0.7253827
• Log P: 1.4908376
• 摩尔折射率: 90.9459 cm^3
• 极化性: 34.708202 Å^3
• 极化表面积: 67.1 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: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.5
• 极化表面积: 67.1 Å^2
• 可自由旋转的化学键: 5