N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 569144
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(ccc2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C25H31N5O/c1-20-7-5-11-22(27-20)19-29-17-14-23(15-18-29)30-24(13-16-26-30)28-25(31)12-6-10-21-8-3-2-4-9-21/h2-5,7-9,11,13,16,23H,6,10,12,14-15,17-19H2,1H3,(H,28,31)
• InChIKey: IZIYNNTVFUIWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-(1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2722653
• LogD (pH = 7.4): 2.8804893
• Log P: 3.1980333
• 摩尔折射率: 134.9777 cm^3
• 极化性: 47.527935 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8