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

• ChemBase编号: 825320
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: n1c(c(sc1CCC)CNC(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H29N3O2S/c1-3-5-17-21-13(2)16(25-17)12-20-18(23)14-8-10-22(11-9-14)19(24)15-6-4-7-15/h14-15H,3-12H2,1-2H3,(H,20,23)
• InChIKey: YANZKGLVDIMKQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.408377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0453196
• LogD (pH = 7.4): 2.0465024
• Log P: 2.0465176
• 摩尔折射率: 99.2255 cm^3
• 极化性: 38.386543 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.63
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6