4-phenyl-3-({1-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 618887
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CC2=CCNCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)CC1=CCNCC1
• InChI: InChI=1S/C21H27N5O2/c27-20(15-16-6-10-22-11-7-16)25-12-8-17(9-13-25)14-19-23-24-21(28)26(19)18-4-2-1-3-5-18/h1-6,17,22H,7-15H2,(H,24,28)
• InChIKey: SKKITQPCQLXWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-({1-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-({1-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-{[1-(1,2,3,6-tetrahydropyridin-4-ylacetyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.920789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.916467
• LogD (pH = 7.4): -0.88018626
• Log P: 0.6911175
• 摩尔折射率: 108.1152 cm^3
• 极化性: 41.317707 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 1.21
• LOG S: -3.02
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5