4-(3-fluorophenoxy)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 314449
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(CC1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H27FN2O3/c20-15-2-1-3-17(12-15)25-19(18(23)24)8-10-22(11-9-19)13-14-4-6-16(21)7-5-14/h1-3,12,14,16H,4-11,13,21H2,(H,23,24)/t14-,16+
• InChIKey: YSTIBSZWTDXSDE-FZNQNYSPSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidine-4-carboxylic acid
• 别名: 1-[(cis-4-aminocyclohexyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3078215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3758724
• LogD (pH = 7.4): -2.2307897
• Log P: -0.23383813
• 摩尔折射率: 93.3851 cm^3
• 极化性: 36.72903 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: 2.68
• LOG S: -6.11
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5