1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 674075
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n(ncc1C)C)CN1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1c(C)cnn1C)N1CCCCC1
• InChI: InChI=1S/C17H29N5O/c1-14-12-19-20(2)15(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: JNIOHJZDSOJIAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(2,4-dimethylpyrazol-3-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 16.09659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4360704
• LogD (pH = 7.4): -1.0018438
• Log P: 0.55228525
• 摩尔折射率: 103.9625 cm^3
• 极化性: 35.5616 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