1-cyclopentyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 670479
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(CC(C(=O)N(Cc2cn(nc2)C)CCOC)CCC1=O)C1CCCC1
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)N(C1)C1CCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H30N4O3/c1-21-12-15(11-20-21)13-22(9-10-26-2)19(25)16-7-8-18(24)23(14-16)17-5-3-4-6-17/h11-12,16-17H,3-10,13-14H2,1-2H3
• InChIKey: MUITYAMVKKGLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5676756
• LogD (pH = 7.4): 0.56775546
• Log P: 0.5677565
• 摩尔折射率: 110.4298 cm^3
• 极化性: 38.20164 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.18
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7