4-(naphthalen-2-yloxy)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 446993
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(n(ccn1)CCC)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C23H27N3O3/c1-2-12-26-15-11-24-21(26)17-25-13-9-23(10-14-25,22(27)28)29-20-8-7-18-5-3-4-6-19(18)16-20/h3-8,11,15-16H,2,9-10,12-14,17H2,1H3,(H,27,28)
• InChIKey: LIGYRLKBZMLTEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.190326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1597217
• LogD (pH = 7.4): 0.6859308
• Log P: 1.1546001
• 摩尔折射率: 111.6106 cm^3
• 极化性: 44.558952 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -7.61
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7