N-[4-(1H-pyrazol-5-yl)phenyl]-1-[2-(pyridin-4-yl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 536056
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)Cc2ccncc2)CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1ccncc1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C22H23N5O2/c28-21(14-16-7-10-23-11-8-16)27-13-1-2-18(15-27)22(29)25-19-5-3-17(4-6-19)20-9-12-24-26-20/h3-12,18H,1-2,13-15H2,(H,24,26)(H,25,29)
• InChIKey: YSJOFDTUOUFKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-5-yl)phenyl]-1-[2-(pyridin-4-yl)acetyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(2H-pyrazol-3-yl)phenyl]-1-[2-(pyridin-4-yl)acetyl]piperidine-3-carboxamide
• 别名: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(pyridin-4-ylacetyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.103041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4549694
• LogD (pH = 7.4): 1.566767
• Log P: 1.5684617
• 摩尔折射率: 112.0306 cm^3
• 极化性: 43.176373 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.16
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5