1-cyclopentyl-6-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 828258
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(CC(C(=O)NCc2nc(sc2)C(C)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H27N3O2S/c1-12(2)18-20-14(11-24-18)9-19-17(23)13-7-8-16(22)21(10-13)15-5-3-4-6-15/h11-13,15H,3-10H2,1-2H3,(H,19,23)
• InChIKey: ZKFLXOHRCGBVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.097495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0694454
• LogD (pH = 7.4): 2.0700397
• Log P: 2.0700474
• 摩尔折射率: 93.9145 cm^3
• 极化性: 36.631596 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: 2.12
• LOG S: -4.19
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4