3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-(2-methoxy-6-methylphenyl)urea

• ChemBase编号: 720886
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(NC(=O)NCCCN2C(CO)CCCC2)c(OC)cccc1C
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1c(C)cccc1OC
• InChI: InChI=1S/C18H29N3O3/c1-14-7-5-9-16(24-2)17(14)20-18(23)19-10-6-12-21-11-4-3-8-15(21)13-22/h5,7,9,15,22H,3-4,6,8,10-13H2,1-2H3,(H2,19,20,23)
• InChIKey: BTWGQAMAOJDKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-(2-methoxy-6-methylphenyl)urea
• IUPAC传统名: 3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-(2-methoxy-6-methylphenyl)urea
• 别名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-N'-(2-methoxy-6-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 12.104716
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4485962
• LogD (pH = 7.4): 0.14185716
• Log P: 1.7554723
• 摩尔折射率: 96.9878 cm^3
• 极化性: 36.780357 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: 2.79
• LOG S: -4.03
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7