1-cyclobutanecarbonyl-N-[1-(6-methylpyridin-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 838905
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NC(c2cnc(cc2)C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC(c1ccc(nc1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-13-6-7-17(12-20-13)14(2)21-18(23)15-8-10-22(11-9-15)19(24)16-4-3-5-16/h6-7,12,14-16H,3-5,8-11H2,1-2H3,(H,21,23)
• InChIKey: REOMPENSWJGCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[1-(6-methylpyridin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[1-(6-methylpyridin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[1-(6-methyl-3-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.377324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9074567
• LogD (pH = 7.4): 1.1809665
• Log P: 1.1860187
• 摩尔折射率: 92.8263 cm^3
• 极化性: 36.09236 Å^3
• 极化表面积: 62.3 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: 0.99
• LOG S: -1.15
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4