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

• ChemBase编号: 424021
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1cc(nn1C)C)NCCc1ccccc1
• InChI: InChI=1S/C25H35N5O2/c1-19-18-23(28(2)27-19)25(32)30-16-11-22(12-17-30)29-14-9-21(10-15-29)24(31)26-13-8-20-6-4-3-5-7-20/h3-7,18,21-22H,8-17H2,1-2H3,(H,26,31)
• InChIKey: LDAZOLUPBFLIMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.5634512
• Log P: 1.2802541
• 摩尔折射率: 138.2217 cm^3
• 极化性: 48.311607 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.042475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.025997

Provided by Chembridge

• Log P: 0.36
• LOG S: -5.19
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1