1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 395248
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(cn(c(c1)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1)C)C(=O)C
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1cc(cn1C)C(=O)C)C(=O)O
• InChI: InChI=1S/C21H26N2O5/c1-15(24)16-12-17(22(2)13-16)14-23-10-8-21(9-11-23,20(25)26)28-19-7-5-4-6-18(19)27-3/h4-7,12-13H,8-11,14H2,1-3H3,(H,25,26)
• InChIKey: XJLURRAMCKZJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1745195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8067484
• LogD (pH = 7.4): -1.141458
• Log P: -0.80484045
• 摩尔折射率: 105.1083 cm^3
• 极化性: 40.545895 Å^3
• 极化表面积: 81.0 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: 1.67
• LOG S: -5.51
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 7