1-cyclopentanecarbonyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 322577
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(CCCc2cn(nc2)C)C)CC1
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H32N4O2/c1-22(11-5-6-16-14-21-23(2)15-16)19(25)18-9-12-24(13-10-18)20(26)17-7-3-4-8-17/h14-15,17-18H,3-13H2,1-2H3
• InChIKey: HMJLLYSCIJPUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6849754
• LogD (pH = 7.4): 1.6850792
• Log P: 1.6850805
• 摩尔折射率: 113.73 cm^3
• 极化性: 39.327785 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6