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

• ChemBase编号: 617338
• 分子式: C28H32ClN3O3
• 平均质量: 494.02498
• 单一同位素质量: 493.21321958
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C)c1occc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C28H32ClN3O3/c1-20(33)30-24-11-9-21(10-12-24)19-32-15-13-22(14-16-32)26(18-23-6-3-4-7-25(23)29)31(2)28(34)27-8-5-17-35-27/h3-12,17,22,26H,13-16,18-19H2,1-2H3,(H,30,33)
• InChIKey: XLBTZVOIZDDHPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4843926
• LogD (pH = 7.4): 3.2092547
• Log P: 4.458021
• 摩尔折射率: 140.908 cm^3
• 极化性: 53.3337 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.58
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8