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

• ChemBase编号: 788796
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C23H31FN2O3/c1-23(2)14-20(27)13-21(29-23)22(28)25(3)15-18-5-4-11-26(16-18)12-10-17-6-8-19(24)9-7-17/h6-9,13,18H,4-5,10-12,14-16H2,1-3H3
• InChIKey: YHWNGSHYIIXCRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.372976
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08023335
• LogD (pH = 7.4): 1.848379
• Log P: 2.8435838
• 摩尔折射率: 113.4439 cm^3
• 极化性: 43.02215 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: 3.46
• LOG S: -3.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6