3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 387702
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)28-18-8-4-6-16(12-18)21(27)17-7-5-11-25(13-17)20(26)10-9-19-22-15(3)23-24-19/h4,6,8,12,14,17H,5,7,9-11,13H2,1-3H3,(H,22,23,24)
• InChIKey: SUDIJYXUEXSVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (3-isopropoxyphenyl){1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2308683
• LogD (pH = 7.4): 2.2238894
• Log P: 2.2316608
• 摩尔折射率: 108.1691 cm^3
• 极化性: 40.931175 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.98
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7