1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1-methylurea

• ChemBase编号: 694072
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CN(C(=O)N)C)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: NC(=O)N(CC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-23(20(22)26)15-19(25)24-14-8-13-21(16-24,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3,(H2,22,26)
• InChIKey: SEAOBZNNPTUQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1-methylurea
• IUPAC传统名: 1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1-methylurea
• 别名: N-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-N-methylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.749379
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0628588
• LogD (pH = 7.4): 2.0628588
• Log P: 2.0628588
• 摩尔折射率: 112.3323 cm^3
• 极化性: 39.31663 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.03
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4