N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 693492
• 分子式: C21H36N6O2
• 平均质量: 404.54954
• 单一同位素质量: 404.28997442
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C21H36N6O2/c1-2-25-11-3-5-19(25)15-23-20(28)8-7-18-9-13-26(14-10-18)21(29)6-4-12-27-17-22-16-24-27/h16-19H,2-15H2,1H3,(H,23,28)
• InChIKey: WEABWPAODKCKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.962844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7911854
• LogD (pH = 7.4): -1.131018
• Log P: 0.32268426
• 摩尔折射率: 125.5459 cm^3
• 极化性: 43.746017 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.49
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 9