1-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 516938
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: N1(C2CCN(CC2)Cc2ccc(OC(F)F)cc2)CCC(C(=O)O)CC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)O)F
• InChI: InChI=1S/C19H26F2N2O3/c20-19(21)26-17-3-1-14(2-4-17)13-22-9-7-16(8-10-22)23-11-5-15(6-12-23)18(24)25/h1-4,15-16,19H,5-13H2,(H,24,25)
• InChIKey: PREVHOVXMCVQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid
• 别名: 1'-[4-(difluoromethoxy)benzyl]-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0236325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.244149
• LogD (pH = 7.4): -0.037978854
• Log P: 0.03236432
• 摩尔折射率: 94.9058 cm^3
• 极化性: 36.516087 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.03
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6