2-(5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol

• ChemBase编号: 793253
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O2/c24-20-8-5-17(6-9-20)3-4-18-2-1-11-26(15-18)23(29)19-7-10-22-21(14-19)25-16-27(22)12-13-28/h5-10,14,16,18,28H,1-4,11-13,15H2
• InChIKey: WIWWEFSFVOWFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,3-benzodiazol-1-yl)ethanol
• 别名: 2-[5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1H-benzimidazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.456239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4074056
• LogD (pH = 7.4): 3.471158
• Log P: 3.4720526
• 摩尔折射率: 111.1563 cm^3
• 极化性: 43.028534 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.44
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6