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

• ChemBase编号: 784480
• 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)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-22(2)15-19(25)14-20(27-22)21(26)23-18-11-7-13-24(16-18)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: MDFMAYOMIAMSQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.537649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5633767
• LogD (pH = 7.4): 2.3023834
• Log P: 2.87702
• 摩尔折射率: 107.9918 cm^3
• 极化性: 41.517586 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.41
• LOG S: -4.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6