N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 574816
• 分子式: C24H33FN2O4
• 平均质量: 432.5282232
• 单一同位素质量: 432.24243577
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1=CC(=O)CC(O1)(C)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H33FN2O4/c1-24(2)15-20(28)14-22(31-24)23(29)27(12-13-30-3)16-18-8-10-26(11-9-18)17-19-6-4-5-7-21(19)25/h4-7,14,18H,8-13,15-17H2,1-3H3
• InChIKey: SJXZHXAUQOSNQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.369263
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6364402
• LogD (pH = 7.4): 2.1977649
• Log P: 2.4663904
• 摩尔折射率: 119.8312 cm^3
• 极化性: 45.64394 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -2.7
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7