4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 333662
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(C(=O)N2CCC(c3n(cnn3)C)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C19H24N6O2/c1-23-13-21-22-18(23)15-4-7-24(8-5-15)19(27)16-9-17(26)25(12-16)11-14-3-2-6-20-10-14/h2-3,6,10,13,15-16H,4-5,7-9,11-12H2,1H3
• InChIKey: MJGRPOHKYFLLMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3649864
• LogD (pH = 7.4): -1.2935615
• Log P: -1.2925497
• 摩尔折射率: 101.6164 cm^3
• 极化性: 37.972233 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -1.18
• LOG S: -0.89
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4