2-(6-aminopyridin-3-yl)-2-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}acetic acid

• ChemBase编号: 744432
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(C(=O)O)c2cnc(N)cc2)CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(c1ccc(nc1)N)C(=O)O
• InChI: InChI=1S/C19H23N3O2S/c1-13-2-5-15(6-3-13)25-16-8-10-22(11-9-16)18(19(23)24)14-4-7-17(20)21-12-14/h2-7,12,16,18H,8-11H2,1H3,(H2,20,21)(H,23,24)
• InChIKey: USBJHIDDBQCOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)({4-[(4-methylphenyl)sulfanyl]piperidin-1-yl})acetic acid
• 别名: (6-aminopyridin-3-yl){4-[(4-methylphenyl)thio]piperidin-1-yl}acetic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -6.63
• 极化表面积: 79.45 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 1.0872536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.038133316
• LogD (pH = 7.4): 0.1561463
• Log P: 0.15971291
• 摩尔折射率: 102.7071 cm^3
• 极化性: 39.165066 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5