1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 560654
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(c(n(nc1)CC)C)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H29N5O2/c1-3-29-18(2)19(15-26-29)17-28-14-8-7-11-22(28)24(30)27-20-12-13-23(25-16-20)31-21-9-5-4-6-10-21/h4-6,9-10,12-13,15-16,22H,3,7-8,11,14,17H2,1-2H3,(H,27,30)
• InChIKey: RDOGDCWLHPYONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5053546
• LogD (pH = 7.4): 3.6677918
• Log P: 3.750552
• 摩尔折射率: 134.049 cm^3
• 极化性: 46.41019 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6