3-(4-cyanonaphthalen-1-yl)-1-[(3-hydroxypiperidin-3-yl)methyl]urea

• ChemBase编号: 374004
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C(=O)(Nc1c2c(c(C#N)cc1)cccc2)NCC1(O)CNCCC1
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)NC(=O)NCC1(O)CCCNC1
• InChI: InChI=1S/C18H20N4O2/c19-10-13-6-7-16(15-5-2-1-4-14(13)15)22-17(23)21-12-18(24)8-3-9-20-11-18/h1-2,4-7,20,24H,3,8-9,11-12H2,(H2,21,22,23)
• InChIKey: RPZLJEMOGWHCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyanonaphthalen-1-yl)-1-[(3-hydroxypiperidin-3-yl)methyl]urea
• IUPAC传统名: 3-(4-cyanonaphthalen-1-yl)-1-[(3-hydroxypiperidin-3-yl)methyl]urea
• 别名: N-(4-cyano-1-naphthyl)-N'-[(3-hydroxypiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.642809
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.9065477
• LogD (pH = 7.4): -0.90165937
• Log P: 1.2814875
• 摩尔折射率: 92.7837 cm^3
• 极化性: 36.3081 Å^3
• 极化表面积: 97.18 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: 4
• 质子供体: 4
• Log P: 1.66
• LOG S: -3.25
• 极化表面积: 97.18 Å^2
• 可自由旋转的化学键: 3