1-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 578231
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-24-15-22-23-19(24)11-16-7-9-25(10-8-16)21(28)14-26-13-18(12-20(26)27)17-5-3-2-4-6-17/h2-6,15-16,18H,7-14H2,1H3
• InChIKey: RHPJYUNFIPQQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-(2-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• 别名: 1-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.478193
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.013582543
• LogD (pH = 7.4): -0.0126527045
• Log P: -0.012640837
• 摩尔折射率: 108.3011 cm^3
• 极化性: 40.611557 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.56
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5