3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 646085
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)CCC(=O)NCc2ccc(o2)C)cc2c1OCO2
• InChI: InChI=1S/C23H30N2O5/c1-16-5-7-19(30-16)12-24-22(26)8-6-17-4-3-9-25(13-17)14-18-10-20(27-2)23-21(11-18)28-15-29-23/h5,7,10-11,17H,3-4,6,8-9,12-15H2,1-2H3,(H,24,26)
• InChIKey: URGBWOONWGBUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.836104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.047634605
• LogD (pH = 7.4): 1.8167771
• Log P: 2.5654538
• 摩尔折射率: 113.1839 cm^3
• 极化性: 43.96972 Å^3
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.38
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 7