3-ethyl-1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 499810
• 分子式: C18H22FNO4
• 平均质量: 335.3699832
• 单一同位素质量: 335.15328641
• SMILES: C1(C(=O)O)(CN(C(=O)CCC(=O)c2ccc(cc2)F)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)CCC(=O)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H22FNO4/c1-2-18(17(23)24)10-3-11-20(12-18)16(22)9-8-15(21)13-4-6-14(19)7-5-13/h4-7H,2-3,8-12H2,1H3,(H,23,24)
• InChIKey: XFUCHGGGNXLQPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0372953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89475566
• LogD (pH = 7.4): -0.7688224
• Log P: 2.3684685
• 摩尔折射率: 86.516 cm^3
• 极化性: 33.20779 Å^3
• 极化表面积: 74.68 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: 2.57
• LOG S: -3.84
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 6