N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 632356
• 分子式: C25H30ClN3O2
• 平均质量: 439.9776
• 单一同位素质量: 439.2026549
• SMILES: C1(=O)NC(CC(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)c2c1cccc2
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CC1NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C25H30ClN3O2/c1-28(24(30)16-23-21-4-2-3-5-22(21)25(31)27-23)17-19-11-14-29(15-12-19)13-10-18-6-8-20(26)9-7-18/h2-9,19,23H,10-17H2,1H3,(H,27,31)
• InChIKey: AHUVPTDHCJLDMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.247706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10065474
• LogD (pH = 7.4): 1.6776083
• Log P: 3.318548
• 摩尔折射率: 125.099 cm^3
• 极化性: 47.90748 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7