1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-(2-oxopiperidin-3-yl)urea

• ChemBase编号: 673707
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(Nc1c(CN(C2CCCCC2)C)cccc1)NC1C(=O)NCCC1
• Canonical SMILES: O=C(Nc1ccccc1CN(C1CCCCC1)C)NC1CCCNC1=O
• InChI: InChI=1S/C20H30N4O2/c1-24(16-9-3-2-4-10-16)14-15-8-5-6-11-17(15)22-20(26)23-18-12-7-13-21-19(18)25/h5-6,8,11,16,18H,2-4,7,9-10,12-14H2,1H3,(H,21,25)(H2,22,23,26)
• InChIKey: UZXIVHIBBKBRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-(2-oxopiperidin-3-yl)urea
• IUPAC传统名: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-(2-oxopiperidin-3-yl)urea
• 别名: N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-N'-(2-oxopiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.986193
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.95948136
• LogD (pH = 7.4): 0.49005973
• Log P: 2.3542244
• 摩尔折射率: 104.1411 cm^3
• 极化性: 39.715347 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 1.39
• LOG S: -3.0
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5