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

• ChemBase编号: 696188
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccncc1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccncc1)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O/c29-23(7-6-19-4-2-1-3-5-19)26-22-10-15-25-28(22)21-11-16-27(17-12-21)18-20-8-13-24-14-9-20/h1-5,8-10,13-15,21H,6-7,11-12,16-18H2,(H,26,29)
• InChIKey: GLNBEKYLGMCTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 3-phenyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-3-yl}propanamide
• 别名: 3-phenyl-N-{1-[1-(4-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): -0.080290884
• LogD (pH = 7.4): 1.6958119
• Log P: 2.5406225
• 摩尔折射率: 126.3074 cm^3
• 极化性: 43.9168 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