1-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 479426
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCc4ccccc4)CCC3)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C)NCCc1ccccc1
• InChI: InChI=1S/C24H33N5O2/c1-18-16-22(27-26-18)24(31)28-14-10-21(11-15-28)29-13-5-8-20(17-29)23(30)25-12-9-19-6-3-2-4-7-19/h2-4,6-7,16,20-21H,5,8-15,17H2,1H3,(H,25,30)(H,26,27)
• InChIKey: ZFKAOFLMMMJTCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.055821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0747375
• LogD (pH = 7.4): -0.7973076
• Log P: 0.8022369
• 摩尔折射率: 122.8517 cm^3
• 极化性: 46.551384 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -3.0
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6