3-(6-methoxynaphthalene-2-carbonyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 717549
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc(cc4)OC)cc3)CCC2)c(nns1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C21H21N3O3S/c1-13-20(28-23-22-13)21(26)24-9-3-4-17(12-24)19(25)16-6-5-15-11-18(27-2)8-7-14(15)10-16/h5-8,10-11,17H,3-4,9,12H2,1-2H3
• InChIKey: UGDJKDBEGXTLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: (6-methoxy-2-naphthyl){1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.316168
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9388478
• LogD (pH = 7.4): 2.938848
• Log P: 2.938848
• 摩尔折射率: 108.5618 cm^3
• 极化性: 41.856728 Å^3
• 极化表面积: 72.39 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: 0
• Log P: 2.73
• LOG S: -4.29
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 3