1-(cyclohex-3-en-1-ylmethyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 747291
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(CC1)CC1CC=CCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CCC=CC1)Oc1ccccc1C
• InChI: InChI=1S/C20H27NO3/c1-16-7-5-6-10-18(16)24-20(19(22)23)11-13-21(14-12-20)15-17-8-3-2-4-9-17/h2-3,5-7,10,17H,4,8-9,11-15H2,1H3,(H,22,23)
• InChIKey: XUYKAZGVABDEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylmethyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6004608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0790906
• LogD (pH = 7.4): 1.0824547
• Log P: 1.0830326
• 摩尔折射率: 95.9995 cm^3
• 极化性: 37.04743 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -7.63
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5