3-phenyl-N-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 348499
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n(ncc1)C1CCN(Cc2cnccc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O/c29-23(9-8-19-5-2-1-3-6-19)26-22-10-14-25-28(22)21-11-15-27(16-12-21)18-20-7-4-13-24-17-20/h1-7,10,13-14,17,21H,8-9,11-12,15-16,18H2,(H,26,29)
• InChIKey: LGJHNVNONUQLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 3-phenyl-N-{2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}propanamide
• 别名: 3-phenyl-N-{1-[1-(3-pyridinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.518043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0043893536
• LogD (pH = 7.4): 1.7752362
• Log P: 2.5406225
• 摩尔折射率: 126.3074 cm^3
• 极化性: 43.91706 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7