1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 425635
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-23-13-4-2-3-5-14(13)24-17(16(21)22)6-10-20(11-7-17)12-15-18-8-9-19-15/h2-5,8-9H,6-7,10-12H2,1H3,(H,18,19)(H,21,22)
• InChIKey: MRGAHBFZVCGMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9794881
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.81662595
• LogD (pH = 7.4): -1.4295444
• Log P: -0.82141364
• 摩尔折射率: 87.4543 cm^3
• 极化性: 34.163105 Å^3
• 极化表面积: 87.68 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: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -4.84
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6