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

• ChemBase编号: 357578
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: n1c(sc(c1C)C)C(NC(=O)C1CCN(C(=O)C2CCC2)CC1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H29N3O2S/c1-4-16(18-20-12(2)13(3)25-18)21-17(23)14-8-10-22(11-9-14)19(24)15-6-5-7-15/h14-16H,4-11H2,1-3H3,(H,21,23)
• InChIKey: SAJLDUZKZYNISV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.244781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.45571
• LogD (pH = 7.4): 2.4562159
• Log P: 2.4562228
• 摩尔折射率: 99.174 cm^3
• 极化性: 38.388557 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.16
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5