3-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 734156
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C1(C(=O)O)(CN(Cc2ncccc2)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN(C1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C19H21FN2O2/c20-16-7-5-15(6-8-16)12-19(18(23)24)9-3-11-22(14-19)13-17-4-1-2-10-21-17/h1-2,4-8,10H,3,9,11-14H2,(H,23,24)
• InChIKey: UIPOCXIVSFDOTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(4-fluorobenzyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3299792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5580191
• LogD (pH = 7.4): 0.5283725
• Log P: 0.55875796
• 摩尔折射率: 89.5629 cm^3
• 极化性: 34.719738 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.57
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5