4-phenyl-N-(1-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 568259
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1(n(ncc1)C1CCN(C(Cc2ncccc2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(Cc1ccccn1)C)CCCc1ccccc1
• InChI: InChI=1S/C26H33N5O/c1-21(20-23-11-5-6-16-27-23)30-18-14-24(15-19-30)31-25(13-17-28-31)29-26(32)12-7-10-22-8-3-2-4-9-22/h2-6,8-9,11,13,16-17,21,24H,7,10,12,14-15,18-20H2,1H3,(H,29,32)
• InChIKey: ISHAJITUHDTGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-(1-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 4-phenyl-N-(2-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)butanamide
• 别名: N-(1-{1-[1-methyl-2-(2-pyridinyl)ethyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67251366
• LogD (pH = 7.4): 2.375085
• Log P: 3.7202508
• 摩尔折射率: 139.5044 cm^3
• 极化性: 49.374126 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9