3-(cyclohex-1-en-1-ylmethyl)-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 518789
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCC1=CCCCC1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCC1=CCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-23-13-11-19(12-14-23)25-18-9-7-17(8-10-18)22-20(24)21-15-16-5-3-2-4-6-16/h5,7-10,19H,2-4,6,11-15H2,1H3,(H2,21,22,24)
• InChIKey: RUPBUIGHUANPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohex-1-en-1-ylmethyl)-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-(cyclohex-1-en-1-ylmethyl)-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-(cyclohex-1-en-1-ylmethyl)-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 14.16892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18176393
• LogD (pH = 7.4): 1.5539441
• Log P: 2.756879
• 摩尔折射率: 102.9267 cm^3
• 极化性: 38.94499 Å^3
• 极化表面积: 53.6 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: 3.6
• LOG S: -4.78
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5