2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-2-[6-(piperidin-1-yl)pyridin-3-yl]acetic acid

• ChemBase编号: 660920
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(c(sc1)CCN(C(C(=O)O)c1cnc(N2CCCCC2)cc1)C)C
• Canonical SMILES: CN(C(c1ccc(nc1)N1CCCCC1)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C19H26N4O2S/c1-14-16(26-13-21-14)8-11-22(2)18(19(24)25)15-6-7-17(20-12-15)23-9-4-3-5-10-23/h6-7,12-13,18H,3-5,8-11H2,1-2H3,(H,24,25)
• InChIKey: IYDZRXTUEHQMCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-2-[6-(piperidin-1-yl)pyridin-3-yl]acetic acid
• IUPAC传统名: {methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}[6-(piperidin-1-yl)pyridin-3-yl]acetic acid
• 别名: {methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}(6-piperidin-1-ylpyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.13728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08792657
• LogD (pH = 7.4): 0.1418438
• Log P: 0.14376408
• 摩尔折射率: 104.2198 cm^3
• 极化性: 39.35462 Å^3
• 极化表面积: 69.56 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: 2.46
• LOG S: -6.1
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7