1-[(2-aminopyridin-3-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 848070
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C22H23N3O3/c23-20-18(6-3-11-24-20)15-25-12-9-22(10-13-25,21(26)27)28-19-8-7-16-4-1-2-5-17(16)14-19/h1-8,11,14H,9-10,12-13,15H2,(H2,23,24)(H,26,27)
• InChIKey: GEFSIQRDXGOWNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2854955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.041558977
• LogD (pH = 7.4): 0.015222608
• Log P: 0.07899955
• 摩尔折射率: 108.0165 cm^3
• 极化性: 42.542347 Å^3
• 极化表面积: 88.68 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: 3.04
• LOG S: -6.62
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5