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

• ChemBase编号: 442044
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(Nc1cc(c(cc1)C)OC)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1ccc(c(c1)OC)C
• InChI: InChI=1S/C17H27N3O3/c1-13-6-7-14(11-16(13)23-2)19-17(22)18-8-10-20-9-4-3-5-15(20)12-21/h6-7,11,15,21H,3-5,8-10,12H2,1-2H3,(H2,18,19,22)
• InChIKey: CSCVSXYVKUUBCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.538542
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9582176
• LogD (pH = 7.4): 0.81582457
• Log P: 1.6955125
• 摩尔折射率: 92.1224 cm^3
• 极化性: 34.93982 Å^3
• 极化表面积: 73.83 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: 4
• 质子供体: 3
• Log P: 2.89
• LOG S: -4.01
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6