1-[5-(3-methoxypiperidine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one

• ChemBase编号: 633125
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(OC)CCC2)ccc1C
• Canonical SMILES: COC1CCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C17H23N3O3/c1-12-5-6-13(10-15(12)20-9-7-18-17(20)22)16(21)19-8-3-4-14(11-19)23-2/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,22)
• InChIKey: KFHMDTMWSYJOMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0236305
• LogD (pH = 7.4): 1.0236307
• Log P: 1.0236307
• 摩尔折射率: 87.809 cm^3
• 极化性: 33.091923 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3