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

• ChemBase编号: 343215
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(CC1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCC(CC1)(Oc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C20H30N2O3/c1-15-3-2-4-18(13-15)25-20(19(23)24)9-11-22(12-10-20)14-16-5-7-17(21)8-6-16/h2-4,13,16-17H,5-12,14,21H2,1H3,(H,23,24)/t16-,17+
• InChIKey: HDIVDOQMPTUVBA-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4934847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0178945
• LogD (pH = 7.4): -1.9298366
• Log P: 0.112282634
• 摩尔折射率: 98.2099 cm^3
• 极化性: 38.814503 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: 3.04
• LOG S: -6.39
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5