3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 684391
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c([nH]nc1CCC(=O)N1CC(c2c(C)cccc2)CCC1)N
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H23N5O/c1-12-5-2-3-7-14(12)13-6-4-10-22(11-13)16(23)9-8-15-19-17(18)21-20-15/h2-3,5,7,13H,4,6,8-11H2,1H3,(H3,18,19,20,21)
• InChIKey: YEDWEFCRJOVREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]propan-1-one
• 别名: 3-{3-[3-(2-methylphenyl)-1-piperidinyl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3322132
• LogD (pH = 7.4): 2.3283012
• Log P: 2.3643394
• 摩尔折射率: 91.9763 cm^3
• 极化性: 33.95933 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.06
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4