N-{1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 474478
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCC(=C)C)C)NC(=O)Cc1ccccc1
• Canonical SMILES: CC(=C)CCC(N1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-18(2)9-10-19(3)26-15-12-21(13-16-26)27-22(11-14-24-27)25-23(28)17-20-7-5-4-6-8-20/h4-8,11,14,19,21H,1,9-10,12-13,15-17H2,2-3H3,(H,25,28)
• InChIKey: QCNBWVVKGVLCHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: N-{1-[1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.410077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2749787
• LogD (pH = 7.4): 1.3360833
• Log P: 3.7136693
• 摩尔折射率: 126.4702 cm^3
• 极化性: 44.200073 Å^3
• 极化表面积: 50.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.88
• 极化表面积: 50.16 Å^2