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

• ChemBase编号: 466121
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(n(cnn1)C(C)C)CN(C1CCN(C(=O)C)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C14H25N5O/c1-11(2)19-10-15-16-14(19)9-17(4)13-5-7-18(8-6-13)12(3)20/h10-11,13H,5-9H2,1-4H3
• InChIKey: HXXOYODNHRSZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-(4-{[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.460441
• LogD (pH = 7.4): -1.0218761
• Log P: -0.84035313
• 摩尔折射率: 80.8851 cm^3
• 极化性: 30.293903 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -1.9
• LOG S: -0.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4