1-{5-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 739975
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(CO)(CCC2)CCC)ccc1C
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C20H29N3O3/c1-3-7-20(14-24)8-4-10-22(13-20)18(25)16-6-5-15(2)17(12-16)23-11-9-21-19(23)26/h5-6,12,24H,3-4,7-11,13-14H2,1-2H3,(H,21,26)
• InChIKey: ZYXIXEWSKHGZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[3-(hydroxymethyl)-3-propyl-1-piperidinyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.95449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8067474
• LogD (pH = 7.4): 1.8067477
• Log P: 1.8067477
• 摩尔折射率: 101.5427 cm^3
• 极化性: 38.529247 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.38
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5