3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 580773
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: c12c(OCO2)cc(cc1OC)CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)CCC(=O)Nc2cccc(c2)C)cc2c1OCO2
• InChI: InChI=1S/C24H30N2O4/c1-17-4-3-5-20(12-17)25-23(27)7-6-18-8-10-26(11-9-18)15-19-13-21(28-2)24-22(14-19)29-16-30-24/h3-5,12-14,18H,6-11,15-16H2,1-2H3,(H,25,27)
• InChIKey: JRLJIAMCNBERFE-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-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3875816
• LogD (pH = 7.4): 3.161688
• Log P: 4.034209
• 摩尔折射率: 117.7073 cm^3
• 极化性: 45.234478 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.38
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6