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

• ChemBase编号: 335435
• 分子式: C31H30ClN5O3
• 平均质量: 556.0546
• 单一同位素质量: 555.20371753
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCc2cc(Cl)ccc2)CCC1)Cc1nc2c(n1C)cccc2
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C31H30ClN5O3/c1-35-25-12-3-2-11-24(25)34-27(35)19-37-30(39)23-10-5-13-26(28(23)31(37)40)36-16-6-8-21(18-36)29(38)33-15-14-20-7-4-9-22(32)17-20/h2-5,7,9-13,17,21H,6,8,14-16,18-19H2,1H3,(H,33,38)
• InChIKey: YOPSVDMYXLZXMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.697906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5045757
• LogD (pH = 7.4): 4.5943623
• Log P: 4.5956473
• 摩尔折射率: 155.5061 cm^3
• 极化性: 59.44645 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.68
• LOG S: -8.54
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7