1-[2-(dimethylamino)acetyl]-4-(4-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 711264
• 分子式: C16H21FN2O4
• 平均质量: 324.3473432
• 单一同位素质量: 324.14853538
• SMILES: C1(C(=O)O)(CCN(C(=O)CN(C)C)CC1)Oc1ccc(F)cc1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)(Oc1ccc(cc1)F)C(=O)O)C
• InChI: InChI=1S/C16H21FN2O4/c1-18(2)11-14(20)19-9-7-16(8-10-19,15(21)22)23-13-5-3-12(17)4-6-13/h3-6H,7-11H2,1-2H3,(H,21,22)
• InChIKey: BLRAMGZRTRRKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)acetyl]-4-(4-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)acetyl]-4-(4-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(N,N-dimethylglycyl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4565773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9075296
• LogD (pH = 7.4): -2.1053054
• Log P: -1.9119973
• 摩尔折射率: 82.0133 cm^3
• 极化性: 31.694942 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.84
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5