2,2-dimethyl-6-[3-(phenylamino)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 627618
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C19H24N2O3/c1-19(2)12-16(22)11-17(24-19)18(23)21-10-6-9-15(13-21)20-14-7-4-3-5-8-14/h3-5,7-8,11,15,20H,6,9-10,12-13H2,1-2H3
• InChIKey: OCPCMABVQJVCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-6-[3-(phenylamino)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 2,2-dimethyl-6-[3-(phenylamino)piperidine-1-carbonyl]-3H-pyran-4-one
• 别名: 6-[(3-anilino-1-piperidinyl)carbonyl]-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.373547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8671885
• LogD (pH = 7.4): 1.898434
• Log P: 1.8988475
• 摩尔折射率: 95.1836 cm^3
• 极化性: 35.686474 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.03
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3