3-phenoxy-N-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 776225
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ncccc1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccccn1)CCOc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c29-23(12-17-30-21-7-2-1-3-8-21)26-22-9-14-25-28(22)20-10-15-27(16-11-20)18-19-6-4-5-13-24-19/h1-9,13-14,20H,10-12,15-18H2,(H,26,29)
• InChIKey: UMIRTOXBHHQVKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27678627
• LogD (pH = 7.4): 1.832823
• Log P: 2.0971022
• 摩尔折射率: 127.1238 cm^3
• 极化性: 44.590946 Å^3
• 极化表面积: 72.28 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: 1.95
• LOG S: -5.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8