1-cyclopentyl-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 469065
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(CC(C(=O)NCCCc2nc(c(s2)C)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H29N3O2S/c1-13-14(2)25-17(21-13)8-5-11-20-19(24)15-9-10-18(23)22(12-15)16-6-3-4-7-16/h15-16H,3-12H2,1-2H3,(H,20,24)
• InChIKey: VFZKACHUZNPCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.620094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9968224
• LogD (pH = 7.4): 1.9980444
• Log P: 1.99806
• 摩尔折射率: 99.2238 cm^3
• 极化性: 38.388355 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: 2.39
• LOG S: -3.89
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6