2-(6-aminopyridin-3-yl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase编号: 713207
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(C(=O)O)c2cnc(N)cc2)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c19-15-7-6-13(12-20-15)16(17(22)23)21-10-8-18(24,9-11-21)14-4-2-1-3-5-14/h1-7,12,16,24H,8-11H2,(H2,19,20)(H,22,23)
• InChIKey: FHXZTVXCJSRANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• 别名: (6-aminopyridin-3-yl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1575449
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7380244
• LogD (pH = 7.4): -1.6234936
• Log P: -1.6178442
• 摩尔折射率: 91.5141 cm^3
• 极化性: 34.977917 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.49
• LOG S: -4.08
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4