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

• ChemBase编号: 454276
• 分子式: C21H22N4O2S2
• 平均质量: 426.55498
• 单一同位素质量: 426.11841796
• SMILES: C(=O)(N1C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1)c1c(ccs1)C
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)c1sccc1C
• InChI: InChI=1S/C21H22N4O2S2/c1-13-9-11-28-18(13)21(27)25-10-4-3-8-17(25)19(26)22-16-7-5-6-15(12-16)20-24-23-14(2)29-20/h5-7,9,11-12,17H,3-4,8,10H2,1-2H3,(H,22,26)
• InChIKey: GTTWTWXTZWRZLG-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-methylthiophene-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3-methylthiophene-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(3-methyl-2-thienyl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5950232
• LogD (pH = 7.4): 3.5950286
• Log P: 3.5950296
• 摩尔折射率: 127.9836 cm^3
• 极化性: 43.681686 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.38
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4