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

• ChemBase编号: 373912
• 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)Cc1ccncc1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccncc1)CCOc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c29-23(11-17-30-21-4-2-1-3-5-21)26-22-8-14-25-28(22)20-9-15-27(16-10-20)18-19-6-12-24-13-7-19/h1-8,12-14,20H,9-11,15-18H2,(H,26,29)
• InChIKey: KDOKDMPGVSKGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 3-phenoxy-N-{2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-3-yl}propanamide
• 别名: 3-phenoxy-N-{1-[1-(4-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): -0.6052432
• LogD (pH = 7.4): 1.1708589
• Log P: 2.0156305
• 摩尔折射率: 127.646 cm^3
• 极化性: 44.58985 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: -4.84
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8