1-(cyclohex-3-ene-1-carbonyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 851534
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)C1CCC=CC1)C(=O)O
• InChI: InChI=1S/C20H25NO4/c1-15-6-5-9-17(14-15)25-20(19(23)24)10-12-21(13-11-20)18(22)16-7-3-2-4-8-16/h2-3,5-6,9,14,16H,4,7-8,10-13H2,1H3,(H,23,24)
• InChIKey: HLDNMDYDMCDPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylcarbonyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9201264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4540634
• LogD (pH = 7.4): -0.16269188
• Log P: 3.0404074
• 摩尔折射率: 95.7279 cm^3
• 极化性: 36.739132 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.77
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4