1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 687466
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1n(c(cc1C)C)CCCN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1CCCn1nc(cc1C)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H31N5O2/c1-19-17-20(2)30(28-19)16-8-15-29-14-7-6-11-23(29)25(31)27-21-12-13-24(26-18-21)32-22-9-4-3-5-10-22/h3-5,9-10,12-13,17-18,23H,6-8,11,14-16H2,1-2H3,(H,27,31)
• InChIKey: LOZCSURYZFURNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7971052
• LogD (pH = 7.4): 3.3772616
• Log P: 3.6623216
• 摩尔折射率: 138.2337 cm^3
• 极化性: 48.17572 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: 4.85
• LOG S: -6.0
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8