3-{[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 382508
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(nc(c(c1C)CC)C)CCNCCC(=O)N1CC(CCC1)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNCCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C18H32N4O/c1-5-17-15(3)20-22(16(17)4)12-10-19-9-8-18(23)21-11-6-7-14(2)13-21/h14,19H,5-13H2,1-4H3
• InChIKey: QOQVCFSQXQWXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(3-methylpiperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2154388
• LogD (pH = 7.4): 0.11253713
• Log P: 1.8963685
• 摩尔折射率: 106.0824 cm^3
• 极化性: 36.446766 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7