[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]urea

• ChemBase编号: 635390
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(C(=O)CNC(=O)N)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C15H21N3O2/c1-15(12-6-3-2-4-7-12)8-5-9-18(11-15)13(19)10-17-14(16)20/h2-4,6-7H,5,8-11H2,1H3,(H3,16,17,20)
• InChIKey: YNGKSHRYQXFRAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]urea
• IUPAC传统名: 2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethylurea
• 别名: N-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.160887
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.70537883
• LogD (pH = 7.4): 0.70537883
• Log P: 0.70537883
• 摩尔折射率: 76.8462 cm^3
• 极化性: 29.729074 Å^3
• 极化表面积: 75.43 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: 1.52
• LOG S: -2.7
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3