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

• ChemBase编号: 683360
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2cnccc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccnc1)CCOc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c29-23(11-16-30-21-6-2-1-3-7-21)26-22-8-13-25-28(22)20-9-14-27(15-10-20)18-19-5-4-12-24-17-19/h1-8,12-13,17,20H,9-11,14-16,18H2,(H,26,29)
• InChIKey: MWKUXZHHUBMMFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52056205
• LogD (pH = 7.4): 1.2502819
• Log P: 2.0156305
• 摩尔折射率: 127.646 cm^3
• 极化性: 44.590107 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: -4.83
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8