2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 592892
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2nc([nH]c2)CC2CCCC2)CCC1
• Canonical SMILES: C1CCC(C1)Cc1[nH]cc(n1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H29N5/c1-2-7-16(6-1)12-21-23-13-18(24-21)15-27-11-5-8-17(14-27)22-25-19-9-3-4-10-20(19)26-22/h3-4,9-10,13,16-17H,1-2,5-8,11-12,14-15H2,(H,23,24)(H,25,26)
• InChIKey: AISRPERKXOSACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.238394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0839329
• LogD (pH = 7.4): 2.9735749
• Log P: 3.6931767
• 摩尔折射率: 107.6437 cm^3
• 极化性: 43.097717 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.47
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5