3-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[3-(4-methylphenyl)phenyl]urea

• ChemBase编号: 546541
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(Nc1cc(c2ccc(cc2)C)ccc1)NCCN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CCNC(=O)Nc1cccc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O2/c1-17-5-7-19(8-6-17)20-3-2-4-21(15-20)24-22(27)23-11-14-25-12-9-18(16-26)10-13-25/h2-8,15,18,26H,9-14,16H2,1H3,(H2,23,24,27)
• InChIKey: DEQCVVZREVAQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[3-(4-methylphenyl)phenyl]urea
• IUPAC传统名: 3-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[3-(4-methylphenyl)phenyl]urea
• 别名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-(4'-methylbiphenyl-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.430075
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.54981947
• LogD (pH = 7.4): 2.3182325
• Log P: 3.0590384
• 摩尔折射率: 111.2332 cm^3
• 极化性: 43.39062 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.57
• LOG S: -4.93
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6