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

• ChemBase编号: 723142
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(nc(cs1)C)C(N(C(=O)C1CCN(C(=O)C2CCC2)CC1)C)C
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)C(=O)C1CCC1)C)c1scc(n1)C
• InChI: InChI=1S/C18H27N3O2S/c1-12-11-24-16(19-12)13(2)20(3)17(22)15-7-9-21(10-8-15)18(23)14-5-4-6-14/h11,13-15H,4-10H2,1-3H3
• InChIKey: KXBKWNXZFLCHDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5113884
• LogD (pH = 7.4): 1.5115141
• Log P: 1.5115156
• 摩尔折射率: 94.4904 cm^3
• 极化性: 36.6316 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: 2.02
• LOG S: -3.47
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4