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

• ChemBase编号: 532094
• 分子式: C20H22N4OS2
• 平均质量: 398.54488
• 单一同位素质量: 398.12350334
• SMILES: n1c(sc(c1)CN1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(s1)C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C20H22N4OS2/c1-14-21-10-18(27-14)11-24-7-5-15(6-8-24)20(25)23-17-4-2-3-16(9-17)19-12-26-13-22-19/h2-4,9-10,12-13,15H,5-8,11H2,1H3,(H,23,25)
• InChIKey: LTCIPIWWPFSTIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4438581
• LogD (pH = 7.4): 2.2169957
• Log P: 3.0282204
• 摩尔折射率: 110.6657 cm^3
• 极化性: 43.05915 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5