1-(3-cyanophenyl)-3-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-methylurea

• ChemBase编号: 696128
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H23FN4O/c1-25(21(27)24-18-8-4-6-16(12-18)13-23)19-9-5-11-26(15-19)14-17-7-2-3-10-20(17)22/h2-4,6-8,10,12,19H,5,9,11,14-15H2,1H3,(H,24,27)
• InChIKey: IJJXUJKZPAAZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanophenyl)-3-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-methylurea
• IUPAC传统名: 1-(3-cyanophenyl)-3-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-methylurea
• 别名: N'-(3-cyanophenyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.052724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6118673
• LogD (pH = 7.4): 3.217815
• Log P: 3.532243
• 摩尔折射率: 105.172 cm^3
• 极化性: 39.264263 Å^3
• 极化表面积: 59.37 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: 3.26
• LOG S: -4.92
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 4