1-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 753993
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2c(C#N)cccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)CNC(=O)NC(C)C
• InChI: InChI=1S/C18H26N4O/c1-14(2)21-18(23)20-11-15-6-5-9-22(12-15)13-17-8-4-3-7-16(17)10-19/h3-4,7-8,14-15H,5-6,9,11-13H2,1-2H3,(H2,20,21,23)
• InChIKey: ADCZGDFUKILONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)-3-isopropylurea
• 别名: N-{[1-(2-cyanobenzyl)piperidin-3-yl]methyl}-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 14.240056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.12471015
• LogD (pH = 7.4): 1.5512415
• Log P: 1.9664341
• 摩尔折射率: 92.6079 cm^3
• 极化性: 35.55437 Å^3
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.09
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 5