4-benzyl-3-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 645690
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)COc2cnccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)COc1cccnc1
• InChI: InChI=1S/C21H23N5O3/c27-19(15-29-18-7-4-10-22-13-18)25-11-8-17(9-12-25)20-23-24-21(28)26(20)14-16-5-2-1-3-6-16/h1-7,10,13,17H,8-9,11-12,14-15H2,(H,24,28)
• InChIKey: KJVBPVTVERMJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[2-(pyridin-3-yloxy)acetyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[(pyridin-3-yloxy)acetyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3353782
• LogD (pH = 7.4): 1.3998142
• Log P: 1.4010421
• 摩尔折射率: 106.4776 cm^3
• 极化性: 40.961246 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.63
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6