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

• ChemBase编号: 636633
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c([nH]nc1CCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H23N5O3/c1-24-12-2-4-13(5-3-12)25-14-8-10-22(11-9-14)16(23)7-6-15-19-17(18)21-20-15/h2-5,14H,6-11H2,1H3,(H3,18,19,20,21)
• InChIKey: ZUFLTCQFLURJOT-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-[4-(4-methoxyphenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]propan-1-one
• 别名: 3-{3-[4-(4-methoxyphenoxy)-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9349218
• LogD (pH = 7.4): 0.9309888
• Log P: 0.96702665
• 摩尔折射率: 94.6739 cm^3
• 极化性: 35.431557 Å^3
• 极化表面积: 106.36 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: 2
• Log P: 0.98
• LOG S: -2.56
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 6