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

• ChemBase编号: 862335
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: n1c(c(sc1CCC)CNC(=O)C1CCN(C(=O)C2CC2)CC1)C
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C18H27N3O2S/c1-3-4-16-20-12(2)15(24-16)11-19-17(22)13-7-9-21(10-8-13)18(23)14-5-6-14/h13-14H,3-11H2,1-2H3,(H,19,22)
• InChIKey: JUJHXTZGYIWGPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.360966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6007512
• LogD (pH = 7.4): 1.6019337
• Log P: 1.6019489
• 摩尔折射率: 94.6245 cm^3
• 极化性: 36.551514 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: 1.52
• LOG S: -3.05
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6