4-(4-fluorophenyl)-N-methyl-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]butanamide

• ChemBase编号: 341794
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: N(C(=O)CCC(=O)c1ccc(cc1)F)(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C24H29FN2O2/c1-26(24(29)14-13-23(28)20-9-11-21(25)12-10-20)22-8-5-16-27(18-22)17-15-19-6-3-2-4-7-19/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3
• InChIKey: XHLXMBGWOFQWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-methyl-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]butanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-methyl-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]butanamide
• 别名: 4-(4-fluorophenyl)-N-methyl-4-oxo-N-[1-(2-phenylethyl)-3-piperidinyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.013443
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2179334
• LogD (pH = 7.4): 2.9757054
• Log P: 3.636211
• 摩尔折射率: 113.784 cm^3
• 极化性: 43.650963 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -3.73
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8