1-(dimethyl-1,3-thiazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 675930
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(sc1C)C)C(=O)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nc(sc1C)C)NCc1ccccn1
• InChI: InChI=1S/C18H22N4O2S/c1-12-16(21-13(2)25-12)18(24)22-9-6-14(7-10-22)17(23)20-11-15-5-3-4-8-19-15/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,20,23)
• InChIKey: RTRWNAKKBSTWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.702302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1449267
• LogD (pH = 7.4): 1.162692
• Log P: 1.1629236
• 摩尔折射率: 96.2975 cm^3
• 极化性: 36.57959 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: -0.7
• LOG S: -1.23
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4