1-tert-butyl-4-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)pyrrolidin-2-one

• ChemBase编号: 644403
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1(C(=O)CC(C(=O)N2CCC(Cc3n(c(nn3)CO)C)CC2)C1)C(C)(C)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C19H31N5O3/c1-19(2,3)24-11-14(10-17(24)26)18(27)23-7-5-13(6-8-23)9-15-20-21-16(12-25)22(15)4/h13-14,25H,5-12H2,1-4H3
• InChIKey: FWTSBJQTFNKGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)pyrrolidin-2-one
• 别名: 1-tert-butyl-4-[(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2512755
• LogD (pH = 7.4): -1.2509766
• Log P: -1.2509726
• 摩尔折射率: 103.6843 cm^3
• 极化性: 39.046173 Å^3
• 极化表面积: 91.56 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: 1
• Log P: -0.41
• LOG S: -2.91
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5