N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 662918
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1oc(cc1)C)C)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCC(c1ccc(o1)C)C)CCCc1ccccc1
• InChI: InChI=1S/C27H36N4O2/c1-21(25-12-11-22(2)33-25)14-18-30-19-15-24(16-20-30)31-26(13-17-28-31)29-27(32)10-6-9-23-7-4-3-5-8-23/h3-5,7-8,11-13,17,21,24H,6,9-10,14-16,18-20H2,1-2H3,(H,29,32)
• InChIKey: JZSGIQZGRJVATD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-(1-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.5259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.245766
• LogD (pH = 7.4): 2.8743892
• Log P: 4.404967
• 摩尔折射率: 144.5875 cm^3
• 极化性: 50.735855 Å^3
• 极化表面积: 63.3 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: 4.77
• LOG S: -7.7
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 10