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

• ChemBase编号: 507621
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(o1)C)CCOc1ccccc1
• InChI: InChI=1S/C23H28N4O3/c1-18-7-8-21(30-18)17-26-14-10-19(11-15-26)27-22(9-13-24-27)25-23(28)12-16-29-20-5-3-2-4-6-20/h2-9,13,19H,10-12,14-17H2,1H3,(H,25,28)
• InChIKey: MMPZQJGBFPTIPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18835825
• LogD (pH = 7.4): 1.5851198
• Log P: 2.4931107
• 摩尔折射率: 127.3435 cm^3
• 极化性: 44.1236 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.71
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 8