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

• ChemBase编号: 737557
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: C(=O)(c1c(occ1)C)N1C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)c1ccoc1C
• InChI: InChI=1S/C21H22N4O3S/c1-13-17(9-11-28-13)21(27)25-10-4-3-8-18(25)19(26)22-16-7-5-6-15(12-16)20-24-23-14(2)29-20/h5-7,9,11-12,18H,3-4,8,10H2,1-2H3,(H,22,26)
• InChIKey: OXWJCAFSDWDGHA-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-(2-methylfuran-3-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(2-methylfuran-3-carbonyl)piperidine-2-carboxamide
• 别名: 1-(2-methyl-3-furoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.075128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5085273
• LogD (pH = 7.4): 2.5085328
• Log P: 2.5085337
• 摩尔折射率: 123.7156 cm^3
• 极化性: 41.89683 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 2.65
• LOG S: -5.6
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4