N-(2H-1,3-benzodioxol-5-ylmethyl)-5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase编号: 412842
• 分子式: C30H30N2O5
• 平均质量: 498.5696
• 单一同位素质量: 498.21547207
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc(ccc3)C)CC1)O)cc2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H30N2O5/c1-20-3-2-4-22(13-20)18-32-11-9-30(34,10-12-32)24-6-8-25-23(15-24)16-28(37-25)29(33)31-17-21-5-7-26-27(14-21)36-19-35-26/h2-8,13-16,34H,9-12,17-19H2,1H3,(H,31,33)
• InChIKey: CCWFYGMPOJVQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-[4-hydroxy-1-(3-methylbenzyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.808625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.78104204
• LogD (pH = 7.4): 2.4404407
• Log P: 3.8955128
• 摩尔折射率: 140.9416 cm^3
• 极化性: 55.259792 Å^3
• 极化表面积: 84.17 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: 6
• 质子供体: 2
• Log P: 4.25
• LOG S: -6.3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6