1-(cyclohexylmethyl)-6-oxo-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 836145
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ncsc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1cscn1
• InChI: InChI=1S/C18H27N3O2S/c22-17-7-6-15(11-21(17)10-14-4-2-1-3-5-14)18(23)19-9-8-16-12-24-13-20-16/h12-15H,1-11H2,(H,19,23)
• InChIKey: LKAZKLRMYFNREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.391248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6997654
• LogD (pH = 7.4): 1.700051
• Log P: 1.7000546
• 摩尔折射率: 94.3036 cm^3
• 极化性: 36.711857 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: 1.88
• LOG S: -3.49
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6