N-{1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase编号: 650901
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCC(=C)C)C)NC(=O)CCOc1ccccc1
• Canonical SMILES: CC(=C)CCC(N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C24H34N4O2/c1-19(2)9-10-20(3)27-16-12-21(13-17-27)28-23(11-15-25-28)26-24(29)14-18-30-22-7-5-4-6-8-22/h4-8,11,15,20-21H,1,9-10,12-14,16-18H2,2-3H3,(H,26,29)
• InChIKey: ISJDRXUAKXKNMK-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}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-{1-[1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.46944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19454454
• LogD (pH = 7.4): 1.255588
• Log P: 3.6332457
• 摩尔折射率: 132.4098 cm^3
• 极化性: 46.709454 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 10