[(1-cyclohexylpiperidin-3-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 731830
• 分子式: C26H34FN5
• 平均质量: 435.5800632
• 单一同位素质量: 435.27982433
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C26H34FN5/c27-22-10-11-24-25(14-22)30-26(29-24)19-31(16-20-6-4-12-28-15-20)17-21-7-5-13-32(18-21)23-8-2-1-3-9-23/h4,6,10-12,14-15,21,23H,1-3,5,7-9,13,16-19H2,(H,29,30)
• InChIKey: KIEATNDYXTUZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.213039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2347825
• LogD (pH = 7.4): 1.1920509
• Log P: 3.8755178
• 摩尔折射率: 126.6948 cm^3
• 极化性: 50.38159 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -3.89
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7