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

• ChemBase编号: 598283
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C22H30N2O3/c1-22(2)15-19(25)14-20(27-22)21(26)23(3)18-10-7-12-24(16-18)13-11-17-8-5-4-6-9-17/h4-6,8-9,14,18H,7,10-13,15-16H2,1-3H3
• InChIKey: GQJKKENNZPDUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2-trimethyl-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N,6,6-trimethyl-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-5H-pyran-2-carboxamide
• 别名: N,2,2-trimethyl-4-oxo-N-[1-(2-phenylethyl)-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): 0.35445324
• LogD (pH = 7.4): 2.0908725
• Log P: 2.6561272
• 摩尔折射率: 108.2875 cm^3
• 极化性: 41.51682 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.06
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5