1-[1-(2-fluorophenyl)piperidin-4-yl]-3-(1-methyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 533451
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c2c(n(c1)C)ccc(c2)NC(=O)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ncn2C)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c1-25-13-22-17-12-15(6-7-19(17)25)24-20(27)23-14-8-10-26(11-9-14)18-5-3-2-4-16(18)21/h2-7,12-14H,8-11H2,1H3,(H2,23,24,27)
• InChIKey: WHEFSWPXWPCZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-(1-methyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-(1-methyl-1,3-benzodiazol-5-yl)urea
• 别名: N-[1-(2-fluorophenyl)piperidin-4-yl]-N'-(1-methyl-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.010669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.380503
• LogD (pH = 7.4): 2.6657543
• Log P: 2.6716492
• 摩尔折射率: 104.4676 cm^3
• 极化性: 39.44269 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.21
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3