1-cyclobutanecarbonyl-N-[(2,6-dimethylpyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 844381
• 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)NCc2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1cc(C)nc(c1)C
• InChI: InChI=1S/C19H27N3O2/c1-13-10-15(11-14(2)21-13)12-20-18(23)16-6-8-22(9-7-16)19(24)17-4-3-5-17/h10-11,16-17H,3-9,12H2,1-2H3,(H,20,23)
• InChIKey: SSLBMKGDPBIRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[(2,6-dimethylpyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[(2,6-dimethylpyridin-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[(2,6-dimethyl-4-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.507739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05776132
• LogD (pH = 7.4): 0.8543569
• Log P: 0.9008138
• 摩尔折射率: 92.999 cm^3
• 极化性: 36.016724 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: 1.1
• LOG S: -1.24
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4