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

• ChemBase编号: 852589
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)Cc3ncccc3)CC2)CN(C(=O)C1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-23-13-16(12-18(23)26)20(27)24-9-5-15(6-10-24)19-22-8-11-25(19)14-17-4-2-3-7-21-17/h2-4,7-8,11,15-16H,5-6,9-10,12-14H2,1H3
• InChIKey: UAUWNGQXZHHLPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.00478
• LogD (pH = 7.4): -0.27952746
• Log P: -0.2506262
• 摩尔折射率: 100.878 cm^3
• 极化性: 38.831806 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.62
• LOG S: -1.36
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4