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

• ChemBase编号: 539217
• 分子式: C30H29N5O4
• 平均质量: 523.58236
• 单一同位素质量: 523.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC(c2nc3c([nH]2)cccc3)C)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C30H29N5O4/c1-18(27-32-23-12-3-4-13-24(23)33-27)31-28(36)19-8-7-15-34(17-19)25-14-6-11-22-26(25)30(38)35(29(22)37)20-9-5-10-21(16-20)39-2/h3-6,9-14,16,18-19H,7-8,15,17H2,1-2H3,(H,31,36)(H,32,33)
• InChIKey: OYRTZMIPWOKYCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.380908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7142181
• LogD (pH = 7.4): 3.8222196
• Log P: 3.8238437
• 摩尔折射率: 147.1717 cm^3
• 极化性: 56.867443 Å^3
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.28
• LOG S: -6.54
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 5