N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 314072
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: C1(=C(OCCO1)C)C(=O)N1C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1=C(C)OCCO1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H24N4O4S/c1-13-18(29-11-10-28-13)21(27)25-9-4-3-8-17(25)19(26)22-16-7-5-6-15(12-16)20-24-23-14(2)30-20/h5-7,12,17H,3-4,8-11H2,1-2H3,(H,22,26)
• InChIKey: GCNOFXLDXDYQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-2-carboxamide
• 别名: 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.075053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0882378
• LogD (pH = 7.4): 1.0882436
• Log P: 1.0882446
• 摩尔折射率: 127.3273 cm^3
• 极化性: 43.521603 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.61
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4