3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 606594
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C1(C(=O)O)(CN(Cc2ccc(cc2)OC)CCC1)CC1CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C18H25NO3/c1-22-16-7-5-15(6-8-16)12-19-10-2-9-18(13-19,17(20)21)11-14-3-4-14/h5-8,14H,2-4,9-13H2,1H3,(H,20,21)
• InChIKey: XFLIHZFDNZTRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(4-methoxybenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4421453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52103204
• LogD (pH = 7.4): 0.5219341
• Log P: 0.52321297
• 摩尔折射率: 85.7412 cm^3
• 极化性: 33.67769 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -6.22
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6