3-(3-methoxypropyl)-1-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 423979
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C1(C(=O)O)(CN(Cc2c(C)cccc2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H27NO3/c1-15-7-3-4-8-16(15)13-19-11-5-9-18(14-19,17(20)21)10-6-12-22-2/h3-4,7-8H,5-6,9-14H2,1-2H3,(H,20,21)
• InChIKey: ULVTYZBFJJGOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-(2-methylbenzyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8240297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57087
• LogD (pH = 7.4): 0.5774601
• Log P: 0.5778202
• 摩尔折射率: 88.2527 cm^3
• 极化性: 34.34586 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.81
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7