3-methyl-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 779367
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)NC
• Canonical SMILES: CNC(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C14H21N3O/c1-15-14(18)16-13-8-4-3-7-12(13)11-17-9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-11H2,1H3,(H2,15,16,18)
• InChIKey: XHEZQJNMEBSBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-methyl-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-methyl-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.136601
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.90521777
• LogD (pH = 7.4): 0.85897493
• Log P: 1.8928496
• 摩尔折射率: 75.1791 cm^3
• 极化性: 28.186174 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.41
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3