4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 508350
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C1(C(=O)N2CCN(Cc3n(ccn3)C)CC2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H26N6O2/c1-23-7-6-22-18(23)15-24-8-10-25(11-9-24)20(28)17-12-19(27)26(14-17)13-16-2-4-21-5-3-16/h2-7,17H,8-15H2,1H3
• InChIKey: AWOXXBUGDMWFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7926269
• LogD (pH = 7.4): -1.1026521
• Log P: -1.0801059
• 摩尔折射率: 105.153 cm^3
• 极化性: 40.355988 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.82
• LOG S: -1.3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5