1-cyclopentyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 490648
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(CC(C(=O)NCCCc2c(ncs2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCCc1scnc1C
• InChI: InChI=1S/C18H27N3O2S/c1-13-16(24-12-20-13)7-4-10-19-18(23)14-8-9-17(22)21(11-14)15-5-2-3-6-15/h12,14-15H,2-11H2,1H3,(H,19,23)
• InChIKey: KIXPBBUBSGZTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.502615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6186914
• LogD (pH = 7.4): 1.6190238
• Log P: 1.6190281
• 摩尔折射率: 94.6802 cm^3
• 极化性: 36.631004 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: 1.69
• LOG S: -4.1
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6