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

• ChemBase编号: 546195
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccncc1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C24H29N5O/c30-24(8-4-7-20-5-2-1-3-6-20)27-23-11-16-26-29(23)22-12-17-28(18-13-22)19-21-9-14-25-15-10-21/h1-3,5-6,9-11,14-16,22H,4,7-8,12-13,17-19H2,(H,27,30)
• InChIKey: KALAYYWVUVANDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36427146
• LogD (pH = 7.4): 2.1403744
• Log P: 2.985191
• 摩尔折射率: 130.9084 cm^3
• 极化性: 45.760513 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.56
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8