1-cyclopentyl-N-methyl-6-oxo-N-(1H-pyrazol-5-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 330657
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(CC(C(=O)N(Cc2[nH]ncc2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(Cc1ccn[nH]1)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C16H24N4O2/c1-19(11-13-8-9-17-18-13)16(22)12-6-7-15(21)20(10-12)14-4-2-3-5-14/h8-9,12,14H,2-7,10-11H2,1H3,(H,17,18)
• InChIKey: KYYASIFSAAUEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-6-oxo-N-(1H-pyrazol-5-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-6-oxo-N-(2H-pyrazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-6-oxo-N-(1H-pyrazol-5-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.974401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41091123
• LogD (pH = 7.4): 0.41105404
• Log P: 0.41105703
• 摩尔折射率: 84.0478 cm^3
• 极化性: 32.057537 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4