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

• ChemBase编号: 489010
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C1(C(=O)N2CCC(c3nnc[nH]3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H22N6O2/c25-16-9-14(10-24(16)11-15-3-1-2-6-19-15)18(26)23-7-4-13(5-8-23)17-20-12-21-22-17/h1-3,6,12-14H,4-5,7-11H2,(H,20,21,22)
• InChIKey: YKGOIBCCJJPRSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.889447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4527475
• LogD (pH = 7.4): -1.436322
• Log P: -1.4347539
• 摩尔折射率: 96.1975 cm^3
• 极化性: 36.217712 Å^3
• 极化表面积: 95.08 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: 1
• Log P: -1.3
• LOG S: -0.68
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4