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

• ChemBase编号: 475418
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)CNC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-24(2)21(27)23-16-20(26)25-15-9-14-22(17-25,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13H,9,14-17H2,1-2H3,(H,23,27)
• InChIKey: LFRIARGHAHLPTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.164487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.286535
• LogD (pH = 7.4): 2.286535
• Log P: 2.286535
• 摩尔折射率: 117.229 cm^3
• 极化性: 41.159546 Å^3
• 极化表面积: 52.65 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: 3.48
• LOG S: -4.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4