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

• ChemBase编号: 634035
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C1(C(=O)O)(Oc2ccccc2)CCN(CC1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H28N2O3/c20-16-8-6-15(7-9-16)14-21-12-10-19(11-13-21,18(22)23)24-17-4-2-1-3-5-17/h1-5,15-16H,6-14,20H2,(H,22,23)/t15-,16+
• InChIKey: CJJPQROUVRYEEP-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4274788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5286555
• LogD (pH = 7.4): -2.4293725
• Log P: -0.39599365
• 摩尔折射率: 93.1687 cm^3
• 极化性: 37.05016 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: -5.9
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5