N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

• ChemBase编号: 613293
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(nc(cc1C)C)C(CNC(=O)C1(Oc2c(nccc2)C)CCNCC1)C
• Canonical SMILES: Cc1cc(n(n1)C(CNC(=O)C1(CCNCC1)Oc1cccnc1C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-14-12-15(2)25(24-14)16(3)13-23-19(26)20(7-10-21-11-8-20)27-18-6-5-9-22-17(18)4/h5-6,9,12,16,21H,7-8,10-11,13H2,1-4H3,(H,23,26)
• InChIKey: VRWNJOFCFFOGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.83367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0644438
• LogD (pH = 7.4): -1.7104063
• Log P: 0.47298184
• 摩尔折射率: 115.1079 cm^3
• 极化性: 40.38385 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.98
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6