N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 726932
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(C(N(C(=O)CC2CCN(CC2)C(C)C)C)C)c([nH]nc1C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N(C(c1c(C)n[nH]c1C)C)C)C
• InChI: InChI=1S/C18H32N4O/c1-12(2)22-9-7-16(8-10-22)11-17(23)21(6)15(5)18-13(3)19-20-14(18)4/h12,15-16H,7-11H2,1-6H3,(H,19,20)
• InChIKey: XHJYSKQLYGWVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(1-isopropylpiperidin-4-yl)-N-methylacetamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(1-isopropyl-4-piperidinyl)-N-methylacetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.012285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6955702
• LogD (pH = 7.4): -0.28277358
• Log P: 1.6418377
• 摩尔折射率: 96.1881 cm^3
• 极化性: 36.602097 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5