5-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 738866
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1c([nH]c2c1cc(C(=O)N1CC(COc3cc(F)ccc3)CCC1)cc2)C
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H22FN3O2/c1-14-23-19-8-7-16(10-20(19)24-14)21(26)25-9-3-4-15(12-25)13-27-18-6-2-5-17(22)11-18/h2,5-8,10-11,15H,3-4,9,12-13H2,1H3,(H,23,24)
• InChIKey: AFIHGKCCSPNEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• 别名: 5-({3-[(3-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.203982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6954918
• LogD (pH = 7.4): 2.972474
• Log P: 2.9776318
• 摩尔折射率: 101.2008 cm^3
• 极化性: 39.482178 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.95
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4