1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 694068
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(c(nn(c1)C)C)CN1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1cn(nc1C)C)N1CCCCC1
• InChI: InChI=1S/C17H29N5O/c1-14-15(12-20(2)19-14)13-21-10-6-17(7-11-21,16(18)23)22-8-4-3-5-9-22/h12H,3-11,13H2,1-2H3,(H2,18,23)
• InChIKey: ZNHKWMVFJPKIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.916456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.875862
• LogD (pH = 7.4): -1.3065434
• Log P: 0.2502329
• 摩尔折射率: 103.6353 cm^3
• 极化性: 35.558105 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.97
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4