2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 367949
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: c1(nc(cs1)C(=O)N)N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C21H21N3O3S/c1-27-17-7-6-13-9-15(5-4-14(13)10-17)19(25)16-3-2-8-24(11-16)21-23-18(12-28-21)20(22)26/h4-7,9-10,12,16H,2-3,8,11H2,1H3,(H2,22,26)
• InChIKey: CKYYPTHPWIZRSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[3-(6-methoxy-2-naphthoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1883545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.475885
• LogD (pH = 7.4): 3.4758859
• Log P: 3.4758856
• 摩尔折射率: 108.8331 cm^3
• 极化性: 42.06884 Å^3
• 极化表面积: 85.52 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.71
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 5