1-(3-aminothiophene-2-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 461453
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N2CCC(c3cc4c(nc(cc4)C)cc3)(CC2)O)c(ccs1)N
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)C(=O)c1sccc1N
• InChI: InChI=1S/C20H21N3O2S/c1-13-2-3-14-12-15(4-5-17(14)22-13)20(25)7-9-23(10-8-20)19(24)18-16(21)6-11-26-18/h2-6,11-12,25H,7-10,21H2,1H3
• InChIKey: LWTYVUWBASDBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-aminothiophene-2-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-(3-aminothiophene-2-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(3-amino-2-thienyl)carbonyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1188252
• LogD (pH = 7.4): 2.2584028
• Log P: 2.26052
• 摩尔折射率: 103.2594 cm^3
• 极化性: 40.005577 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.74
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 2