1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 424791
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(c([nH]c(c1)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1)C)C#N
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C23H23N3O3/c1-16-19(14-24)12-20(25-16)15-26-10-8-23(9-11-26,22(27)28)29-21-7-6-17-4-2-3-5-18(17)13-21/h2-7,12-13,25H,8-11,15H2,1H3,(H,27,28)
• InChIKey: PZWNUYZWOVGVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0594208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.592625
• LogD (pH = 7.4): 0.439505
• Log P: 0.5915705
• 摩尔折射率: 110.6671 cm^3
• 极化性: 43.60404 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.07
• LOG S: -7.85
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5