N-{1-cyclopentyl-7-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}benzamide

• ChemBase编号: 581840
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)C
• InChI: InChI=1S/C27H33N5O2/c1-19(2)30-12-14-31(15-13-30)27(34)23-16-21(29-26(33)20-8-4-3-5-9-20)17-24-25(23)32(18-28-24)22-10-6-7-11-22/h3-5,8-9,16-19,22H,6-7,10-15H2,1-2H3,(H,29,33)
• InChIKey: OUCKAAFQJYFEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-cyclopentyl-7-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}benzamide
• IUPAC传统名: N-[1-cyclopentyl-7-(4-isopropylpiperazine-1-carbonyl)-1,3-benzodiazol-5-yl]benzamide
• 别名: N-{1-cyclopentyl-7-[(4-isopropyl-1-piperazinyl)carbonyl]-1H-benzimidazol-5-yl}benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.5089598
• Log P: 3.8482618
• 摩尔折射率: 135.9012 cm^3
• 极化性: 52.1848 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.611824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8249031

Provided by Chembridge

• Log P: 4.54
• LOG S: -5.38
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1