N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 338071
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCC1CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N2O5/c1-25-13-18-6-5-17(28-18)12-23-8-2-3-15(11-23)10-22-21(24)16-4-7-19-20(9-16)27-14-26-19/h4-7,9,15H,2-3,8,10-14H2,1H3,(H,22,24)
• InChIKey: ASEWWYIGZIOFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80368215
• LogD (pH = 7.4): 0.96942896
• Log P: 1.7802569
• 摩尔折射率: 104.4184 cm^3
• 极化性: 40.171318 Å^3
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.96
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 6