N,2,2-trimethyl-4-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 337685
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C23H32N2O3/c1-23(2)16-20(26)15-21(28-23)22(27)24(3)19-12-8-14-25(17-19)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,15,19H,7-8,11-14,16-17H2,1-3H3
• InChIKey: NGWSENHLRUQABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2-trimethyl-4-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N,6,6-trimethyl-4-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyran-2-carboxamide
• 别名: N,2,2-trimethyl-4-oxo-N-[1-(3-phenylpropyl)-3-piperidinyl]-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.3735
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5997867
• LogD (pH = 7.4): 2.36745
• Log P: 3.1006958
• 摩尔折射率: 112.8885 cm^3
• 极化性: 43.359863 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.53
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6