4-(3-acetylphenoxy)-1-(cyclohexylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 354264
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: C1(C(=O)O)(Oc2cc(C(=O)C)ccc2)CCN(CC1)CC1CCCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CCCCC1)Oc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H29NO4/c1-16(23)18-8-5-9-19(14-18)26-21(20(24)25)10-12-22(13-11-21)15-17-6-3-2-4-7-17/h5,8-9,14,17H,2-4,6-7,10-13,15H2,1H3,(H,24,25)
• InChIKey: MRWJSXHDPWPDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-acetylphenoxy)-1-(cyclohexylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-acetylphenoxy)-1-(cyclohexylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(3-acetylphenoxy)-1-(cyclohexylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.259628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48796386
• LogD (pH = 7.4): 0.48297802
• Log P: 0.4891799
• 摩尔折射率: 100.2445 cm^3
• 极化性: 39.26143 Å^3
• 极化表面积: 66.84 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: 1.26
• LOG S: -4.96
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6