1-(4-ethenylphenyl)-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}urea

• ChemBase编号: 706041
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(Nc1ccc(C=C)cc1)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1ccc(cc1)C=C
• InChI: InChI=1S/C18H27N3O2/c1-2-15-7-9-16(10-8-15)20-18(23)19-11-5-13-21-12-4-3-6-17(21)14-22/h2,7-10,17,22H,1,3-6,11-14H2,(H2,19,20,23)
• InChIKey: HKADXBLOCUBIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethenylphenyl)-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}urea
• IUPAC传统名: 1-(4-ethenylphenyl)-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}urea
• 别名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-N'-(4-vinylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.685631
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0676475
• LogD (pH = 7.4): 0.5228104
• Log P: 2.1364243
• 摩尔折射率: 95.1697 cm^3
• 极化性: 36.006504 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.91
• LOG S: -4.0
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7