1-(4-{4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}phenyl)-5-methylpyrrolidin-2-one

• ChemBase编号: 573299
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(N3CC(n4cncc4)CC3)CC2)cc1
• Canonical SMILES: CC1CCC(=O)N1c1ccc(cc1)N1CCC(CC1)N1CCC(C1)n1cncc1
• InChI: InChI=1S/C23H31N5O/c1-18-2-7-23(29)28(18)21-5-3-19(4-6-21)25-12-8-20(9-13-25)26-14-10-22(16-26)27-15-11-24-17-27/h3-6,11,15,17-18,20,22H,2,7-10,12-14,16H2,1H3
• InChIKey: KWCSLOJBJUSRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}phenyl)-5-methylpyrrolidin-2-one
• IUPAC传统名: 1-(4-{4-[3-(imidazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}phenyl)-5-methylpyrrolidin-2-one
• 别名: 1-(4-{4-[3-(1H-imidazol-1-yl)-1-pyrrolidinyl]-1-piperidinyl}phenyl)-5-methyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9768939
• LogD (pH = 7.4): -0.4277601
• Log P: 1.7085791
• 摩尔折射率: 115.7378 cm^3
• 极化性: 44.112274 Å^3
• 极化表面积: 44.61 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: 2.54
• LOG S: -4.24
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4