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

• ChemBase编号: 638209
• 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)N1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1=C(C)OCCO1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H24N4O4S/c1-13-18(29-11-10-28-13)21(27)25-8-6-15(7-9-25)19(26)22-17-5-3-4-16(12-17)20-24-23-14(2)30-20/h3-5,12,15H,6-11H2,1-2H3,(H,22,26)
• InChIKey: WHHDSOSBXNHAIV-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-4-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-4-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]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.62104267
• LogD (pH = 7.4): 0.6210492
• Log P: 0.62104946
• 摩尔折射率: 127.7373 cm^3
• 极化性: 43.52172 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: 1.54
• LOG S: -5.98
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4