5-fluoro-2-(1-{1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 339122
• 分子式: C28H34FN5O2
• 平均质量: 491.6002632
• 单一同位素质量: 491.26965357
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H34FN5O2/c29-22-3-6-25-26(19-22)31-27(30-25)20-7-11-32(12-8-20)24-9-13-33(14-10-24)23-4-1-21(2-5-23)28(35)34-15-17-36-18-16-34/h1-6,19-20,24H,7-18H2,(H,30,31)
• InChIKey: YVQCPQCUMMDONU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 4-(5-fluoro-1H-benzimidazol-2-yl)-1'-[4-(4-morpholinylcarbonyl)phenyl]-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 12.45974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.808563
• LogD (pH = 7.4): 0.80100167
• Log P: 3.0093148
• 摩尔折射率: 139.2478 cm^3
• 极化性: 53.59289 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.07
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4