4-(2-methoxyphenoxy)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 658834
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(n(ccn1)C(C)C)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1nccn1C(C)C)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-15(2)23-13-10-21-18(23)14-22-11-8-20(9-12-22,19(24)25)27-17-7-5-4-6-16(17)26-3/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3,(H,24,25)
• InChIKey: GHAIWNVICKTZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1-isopropylimidazol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8997505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1500001
• LogD (pH = 7.4): -0.5940046
• Log P: -0.1582995
• 摩尔折射率: 101.5184 cm^3
• 极化性: 39.590683 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -6.1
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7