1-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 694422
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(Cc2cc([nH]c2)C#N)CC1
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C22H21N3O3/c23-13-19-11-16(14-24-19)15-25-9-7-22(8-10-25,21(26)27)28-20-6-5-17-3-1-2-4-18(17)12-20/h1-6,11-12,14,24H,7-10,15H2,(H,26,27)
• InChIKey: XWYBKBKCOSBVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1180058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3895276
• LogD (pH = 7.4): 0.31671163
• Log P: 0.38824353
• 摩尔折射率: 105.5174 cm^3
• 极化性: 41.839325 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: 3.55
• LOG S: -7.3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5