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

• ChemBase编号: 414097
• 分子式: C29H26FN5O3
• 平均质量: 511.5468432
• 单一同位素质量: 511.20196794
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2nc3c([nH]2)cccc3)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C29H26FN5O3/c30-20-8-3-6-18(14-20)16-35-28(37)21-9-4-12-24(26(21)29(35)38)34-13-5-7-19(17-34)27(36)31-15-25-32-22-10-1-2-11-23(22)33-25/h1-4,6,8-12,14,19H,5,7,13,15-17H2,(H,31,36)(H,32,33)
• InChIKey: PFWJGBXHWNXNKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4960344
• LogD (pH = 7.4): 3.6200757
• Log P: 3.6219673
• 摩尔折射率: 141.266 cm^3
• 极化性: 53.640453 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 4.91
• LOG S: -6.92
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6