1-[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 425926
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnc(cc1C)C)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-16-13-17(2)23-14-20(16)22(26)24-12-6-9-19(15-24)21(25)11-10-18-7-4-3-5-8-18/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3
• InChIKey: YRPMPOAGIOHQNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(4,6-dimethyl-3-pyridinyl)carbonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.648096
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.31175
• LogD (pH = 7.4): 3.5321398
• Log P: 3.5359094
• 摩尔折射率: 103.5075 cm^3
• 极化性: 39.46338 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.62
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5