1-(3-methylbut-2-en-1-yl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 342476
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CCC(CC1)(Oc1cccc(c1)C)C(=O)O)C
• InChI: InChI=1S/C18H25NO3/c1-14(2)7-10-19-11-8-18(9-12-19,17(20)21)22-16-6-4-5-15(3)13-16/h4-7,13H,8-12H2,1-3H3,(H,20,21)
• InChIKey: FHKLZEBIVJGGEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6607432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6907029
• LogD (pH = 7.4): 0.67669314
• Log P: 0.69369704
• 摩尔折射率: 88.2561 cm^3
• 极化性: 34.091675 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: 4.22
• LOG S: -7.09
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5