N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 781567
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C29H35N3O4/c1-21(33)30-25-11-9-22(10-12-25)20-32-15-13-24(14-16-32)27(19-23-6-4-7-26(18-23)35-3)31(2)29(34)28-8-5-17-36-28/h4-12,17-18,24,27H,13-16,19-20H2,1-3H3,(H,30,33)
• InChIKey: CUXAXJHBGHRKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• 别名: N-[1-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7065052
• LogD (pH = 7.4): 2.4257395
• Log P: 3.6963053
• 摩尔折射率: 142.5664 cm^3
• 极化性: 53.984467 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.93
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8