1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 559832
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1)C
• InChI: InChI=1S/C24H29N5O2/c1-3-29-17-20(18(2)27-29)16-28-13-10-19(11-14-28)24(30)26-21-6-8-22(9-7-21)31-23-5-4-12-25-15-23/h4-9,12,15,17,19H,3,10-11,13-14,16H2,1-2H3,(H,26,30)
• InChIKey: JPOIQFGDGJZUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11647658
• LogD (pH = 7.4): 1.7034129
• Log P: 2.620708
• 摩尔折射率: 133.5873 cm^3
• 极化性: 46.40433 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: 2.47
• LOG S: -4.49
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6