3-(3,4-dimethylphenyl)-1-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}urea

• ChemBase编号: 491062
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(CC(CCNC(=O)Nc2cc(c(cc2)C)C)CCC1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)NCCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C19H31N3O/c1-14(2)22-11-5-6-17(13-22)9-10-20-19(23)21-18-8-7-15(3)16(4)12-18/h7-8,12,14,17H,5-6,9-11,13H2,1-4H3,(H2,20,21,23)
• InChIKey: LCSAMBUXCMMUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-1-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}urea
• IUPAC传统名: 3-(3,4-dimethylphenyl)-1-[2-(1-isopropylpiperidin-3-yl)ethyl]urea
• 别名: N-(3,4-dimethylphenyl)-N'-[2-(1-isopropylpiperidin-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.981998
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.37599757
• LogD (pH = 7.4): 1.3081473
• Log P: 3.833288
• 摩尔折射率: 98.6143 cm^3
• 极化性: 37.253326 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.14
• LOG S: -5.05
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5