4-(2-fluorophenoxy)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 535815
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(CC1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C19H27FN2O3/c20-16-3-1-2-4-17(16)25-19(18(23)24)9-11-22(12-10-19)13-14-5-7-15(21)8-6-14/h1-4,14-15H,5-13,21H2,(H,23,24)/t14-,15+
• InChIKey: JDCVFRYBPNASFN-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluorophenoxy)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidine-4-carboxylic acid
• 别名: 1-[(cis-4-aminocyclohexyl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3171866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3629477
• LogD (pH = 7.4): -2.1621099
• Log P: -0.21251048
• 摩尔折射率: 93.3851 cm^3
• 极化性: 36.72935 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 2.58
• LOG S: -6.03
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5