N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylcyclopropanecarboxamide

• ChemBase编号: 831034
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)C3CC3)C)Cc3cc(OC)ccc3)CC2)oc2c(c1)cccc2
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C28H32N2O4/c1-29(27(31)21-10-11-21)24(17-19-6-5-8-23(16-19)33-2)20-12-14-30(15-13-20)28(32)26-18-22-7-3-4-9-25(22)34-26/h3-9,16,18,20-21,24H,10-15,17H2,1-2H3
• InChIKey: UKRCMPXQAZOAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-{1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylcyclopropanecarboxamide
• 别名: N-[1-[1-(1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7596898
• LogD (pH = 7.4): 3.7596903
• Log P: 3.7596903
• 摩尔折射率: 131.0889 cm^3
• 极化性: 51.508244 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.36
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6