1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 474819
• 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)Nc2ccc(Oc3cnccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1CCCn1nc(cc1C)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C25H31N5O2/c1-19-17-20(2)30(28-19)16-6-15-29-14-4-3-8-24(29)25(31)27-21-9-11-22(12-10-21)32-23-7-5-13-26-18-23/h5,7,9-13,17-18,24H,3-4,6,8,14-16H2,1-2H3,(H,27,31)
• InChIKey: PHFDLQQYGAIFDY-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-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.691261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9533319
• LogD (pH = 7.4): 2.6681776
• Log P: 3.067864
• 摩尔折射率: 137.9202 cm^3
• 极化性: 48.17119 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: 4.03
• LOG S: -5.5
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8