1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 718029
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c1(c(nn(c1)C)C)CN1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cn(nc1C)C)NCCc1ccccc1
• InChI: InChI=1S/C25H37N5O/c1-20-23(18-28(2)27-20)19-29-14-11-24(12-15-29)30-16-9-22(10-17-30)25(31)26-13-8-21-6-4-3-5-7-21/h3-7,18,22,24H,8-17,19H2,1-2H3,(H,26,31)
• InChIKey: KCKWWXOULVMCTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.009195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.591477
• LogD (pH = 7.4): -0.46633568
• Log P: 2.0036573
• 摩尔折射率: 138.0151 cm^3
• 极化性: 48.843845 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.83
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7