1-[2-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]imidazolidin-2-one

• ChemBase编号: 534584
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(c3ccccc3)(CCC2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-17-9-10-18(15-20(17)26-14-12-24-22(26)28)21(27)25-13-6-11-23(2,16-25)19-7-4-3-5-8-19/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,24,28)
• InChIKey: MXKVGIDPCRJUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]imidazolidin-2-one
• 别名: 1-{2-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]phenyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3321853
• LogD (pH = 7.4): 3.3321855
• Log P: 3.3321855
• 摩尔折射率: 110.661 cm^3
• 极化性: 41.962917 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.37
• LOG S: -5.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3