1-{3-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 339003
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C23H24ClN3O3/c1-15-12-18(24)7-8-20(15)21(28)17-5-3-10-26(14-17)22(29)16-4-2-6-19(13-16)27-11-9-25-23(27)30/h2,4,6-8,12-13,17H,3,5,9-11,14H2,1H3,(H,25,30)
• InChIKey: GSNDYBKUBUXFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[3-(4-chloro-2-methylbenzoyl)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.529891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1923435
• LogD (pH = 7.4): 3.1923435
• Log P: 3.1923435
• 摩尔折射率: 116.4041 cm^3
• 极化性: 43.913815 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -6.11
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4