1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(2-methoxy-5-phenylphenyl)urea

• ChemBase编号: 374244
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(Nc1cc(ccc1OC)c1ccccc1)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-28-21-11-10-18(17-7-3-2-4-8-17)15-20(21)24-22(27)23-12-14-25-13-6-5-9-19(25)16-26/h2-4,7-8,10-11,15,19,26H,5-6,9,12-14,16H2,1H3,(H2,23,24,27)
• InChIKey: PXADTKBEEWHCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(2-methoxy-5-phenylphenyl)urea
• IUPAC传统名: 1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(2-methoxy-5-phenylphenyl)urea
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-(4-methoxybiphenyl-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.912058
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20623787
• LogD (pH = 7.4): 1.9802825
• Log P: 2.8293166
• 摩尔折射率: 112.2174 cm^3
• 极化性: 44.122387 Å^3
• 极化表面积: 73.83 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: 4
• 质子供体: 3
• Log P: 3.77
• LOG S: -5.21
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7