2-chloro-N-{1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 425954
• 分子式: C25H24ClN5O
• 平均质量: 445.94396
• 单一同位素质量: 445.16693809
• SMILES: c1(n(ncc1)C1CCN(Cc2c3ncccc3ccc2)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H24ClN5O/c26-22-9-2-1-8-21(22)25(32)29-23-10-14-28-31(23)20-11-15-30(16-12-20)17-19-6-3-5-18-7-4-13-27-24(18)19/h1-10,13-14,20H,11-12,15-17H2,(H,29,32)
• InChIKey: ODCVCSGGEKRJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-chloro-N-{1-[1-(8-quinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.209958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97192883
• LogD (pH = 7.4): 2.626254
• Log P: 4.09526
• 摩尔折射率: 138.538 cm^3
• 极化性: 49.604923 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.07
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5