1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 453496
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)CCCN2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CCCN1CCCCC1
• InChI: InChI=1S/C17H29N5O/c1-20-14-18-19-17(20)15-7-12-22(13-8-15)16(23)6-5-11-21-9-3-2-4-10-21/h14-15H,2-13H2,1H3
• InChIKey: WFFYIHNEBUQBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[4-(1-piperidinyl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1309874
• LogD (pH = 7.4): -1.7601668
• Log P: 0.22212365
• 摩尔折射率: 93.5893 cm^3
• 极化性: 35.0867 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.02
• LOG S: -2.4
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5