1-(3-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 517727
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCNC1=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H26N4O4/c28-22(16-3-1-5-19(13-16)27-10-8-24-23(27)29)26-9-2-4-18(15-26)25-17-6-7-20-21(14-17)31-12-11-30-20/h1,3,5-7,13-14,18,25H,2,4,8-12,15H2,(H,24,29)
• InChIKey: CRJKAJVGRLIXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1715901
• LogD (pH = 7.4): 1.3421412
• Log P: 1.3448163
• 摩尔折射率: 116.9645 cm^3
• 极化性: 43.838924 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.51
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4