1-methyl-3-(4-{4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]piperidin-1-yl}phenyl)imidazolidin-2-one

• ChemBase编号: 657021
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C1(=O)N(CCN1C)c1ccc(N2CCC(N3CC(n4nccc4)C3)CC2)cc1
• Canonical SMILES: O=C1N(C)CCN1c1ccc(cc1)N1CCC(CC1)N1CC(C1)n1cccn1
• InChI: InChI=1S/C21H28N6O/c1-23-13-14-26(21(23)28)19-5-3-17(4-6-19)24-11-7-18(8-12-24)25-15-20(16-25)27-10-2-9-22-27/h2-6,9-10,18,20H,7-8,11-16H2,1H3
• InChIKey: VLEDXWXZCIRIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(4-{4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]piperidin-1-yl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-(4-{4-[3-(pyrazol-1-yl)azetidin-1-yl]piperidin-1-yl}phenyl)imidazolidin-2-one
• 别名: 1-methyl-3-(4-{4-[3-(1H-pyrazol-1-yl)-1-azetidinyl]-1-piperidinyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8553077
• LogD (pH = 7.4): 0.8338094
• Log P: 1.269977
• 摩尔折射率: 121.1113 cm^3
• 极化性: 41.5599 Å^3
• 极化表面积: 47.85 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: 0
• Log P: 1.53
• LOG S: -3.28
• 极化表面积: 47.85 Å^2
• 可自由旋转的化学键: 4