4-phenyl-3-({1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 662304
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CCc2cnccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c28-21(9-8-18-5-4-12-23-16-18)26-13-10-17(11-14-26)15-20-24-25-22(29)27(20)19-6-2-1-3-7-19/h1-7,12,16-17H,8-11,13-15H2,(H,25,29)
• InChIKey: GLSXZQTXQZOTIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.193193
• LogD (pH = 7.4): 2.2815087
• Log P: 2.2851338
• 摩尔折射率: 109.5785 cm^3
• 极化性: 42.08942 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.18
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6