1-{2-[(3-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide

• ChemBase编号: 538277
• 分子式: C25H29ClN4O3
• 平均质量: 468.97576
• 单一同位素质量: 468.19281849
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCCN(C)C)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CN(CCNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C25H29ClN4O3/c1-28(2)14-11-27-23(31)18-9-12-29(13-10-18)21-8-4-7-20-22(21)25(33)30(24(20)32)16-17-5-3-6-19(26)15-17/h3-8,15,18H,9-14,16H2,1-2H3,(H,27,31)
• InChIKey: NFKHZYDUFVBXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(3-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
• 别名: 1-[2-(3-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(dimethylamino)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.268324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.026115108
• LogD (pH = 7.4): 1.7224993
• Log P: 2.8621495
• 摩尔折射率: 131.1774 cm^3
• 极化性: 49.007397 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 3.9
• LOG S: -5.14
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6