1-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 827851
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-15-7-5-11-18(21-15)20(24)22-12-6-10-17(14-22)19(23)13-16-8-3-2-4-9-16/h2-5,7-9,11,17H,6,10,12-14H2,1H3
• InChIKey: GGELOBIKCZRKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-{1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395784
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9636822
• LogD (pH = 7.4): 2.9637687
• Log P: 2.9637697
• 摩尔折射率: 93.4933 cm^3
• 极化性: 35.860107 Å^3
• 极化表面积: 50.27 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: 0
• Log P: 1.83
• LOG S: -3.11
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4