1-cyclopropanecarbonyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 632555
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(nc(sc1C)C)C(N(C(=O)C1CCN(C(=O)C2CC2)CC1)C)C
• Canonical SMILES: CC(c1nc(sc1C)C)N(C(=O)C1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C18H27N3O2S/c1-11(16-12(2)24-13(3)19-16)20(4)17(22)15-7-9-21(10-8-15)18(23)14-5-6-14/h11,14-15H,5-10H2,1-4H3
• InChIKey: FYFJMUVJDYHKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7095224
• LogD (pH = 7.4): 1.7127663
• Log P: 1.7128078
• 摩尔折射率: 94.9457 cm^3
• 极化性: 36.553074 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.68
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4