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

• ChemBase编号: 478397
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CCCC2)c(nco1)C
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)c1ocnc1C
• InChI: InChI=1S/C20H21N5O3S/c1-12-17(28-11-21-12)20(27)25-9-4-3-8-16(25)18(26)22-15-7-5-6-14(10-15)19-24-23-13(2)29-19/h5-7,10-11,16H,3-4,8-9H2,1-2H3,(H,22,26)
• InChIKey: QMZSSBABAVKQQJ-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-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxamide
• 别名: 1-[(4-methyl-1,3-oxazol-5-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.161983
• LogD (pH = 7.4): 1.1619886
• Log P: 1.1619896
• 摩尔折射率: 121.2309 cm^3
• 极化性: 41.047478 Å^3
• 极化表面积: 101.22 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: 1.55
• LOG S: -5.29
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4