1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 461918
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C)C
• InChI: InChI=1S/C22H28N6OS/c1-4-20-23-14(2)19(25-20)13-28-10-8-16(9-11-28)21(29)24-18-7-5-6-17(12-18)22-27-26-15(3)30-22/h5-7,12,16H,4,8-11,13H2,1-3H3,(H,23,25)(H,24,29)
• InChIKey: LCGDIZDFSJOWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.658778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8065985
• LogD (pH = 7.4): 1.352529
• Log P: 2.101438
• 摩尔折射率: 132.6248 cm^3
• 极化性: 45.941395 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -5.53
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5