6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 555442
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: n1(ncc(c1)CCNC(=O)C1CN(C(=O)CC1)CCc1ncccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H27N5O2/c30-23-10-9-20(18-28(23)15-12-21-6-4-5-13-25-21)24(31)26-14-11-19-16-27-29(17-19)22-7-2-1-3-8-22/h1-8,13,16-17,20H,9-12,14-15,18H2,(H,26,31)
• InChIKey: LAQMCXVCWSJXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.410405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7642462
• LogD (pH = 7.4): 1.807674
• Log P: 1.808259
• 摩尔折射率: 118.9226 cm^3
• 极化性: 46.20153 Å^3
• 极化表面积: 80.12 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: 1.31
• LOG S: -5.04
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8