1-(cyclohex-3-en-1-ylmethyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 708294
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(CC1)CC1CC=CCC1
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)CC1CCC=CC1)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-15-8-9-18(16(2)21-15)25-20(19(23)24)10-12-22(13-11-20)14-17-6-4-3-5-7-17/h3-4,8-9,17H,5-7,10-14H2,1-2H3,(H,23,24)
• InChIKey: VUEBHFGOCNCOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylmethyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3385043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98135835
• LogD (pH = 7.4): -0.40212607
• Log P: -0.39394987
• 摩尔折射率: 97.9844 cm^3
• 极化性: 37.91631 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 4.04
• LOG S: -7.23
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5