3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 548750
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1)CCC(=O)N1CCC(C(N2CCOCC2)C)CC1)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C17H29N5O2/c1-14(21-9-11-24-12-10-21)15-5-7-22(8-6-15)17(23)4-3-16-19-18-13-20(16)2/h13-15H,3-12H2,1-2H3
• InChIKey: ACHYLYXLZUCPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-(1-{1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.200883
• LogD (pH = 7.4): -1.4273013
• Log P: -0.60818136
• 摩尔折射率: 94.8377 cm^3
• 极化性: 35.79645 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.76
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5