1-cyclopentyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 677048
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(CC(C(=O)NCc2sc(nc2C)CCC)CCC1=O)C1CCCC1
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C19H29N3O2S/c1-3-6-17-21-13(2)16(25-17)11-20-19(24)14-9-10-18(23)22(12-14)15-7-4-5-8-15/h14-15H,3-12H2,1-2H3,(H,20,24)
• InChIKey: LEMQKMFVVDCMKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1527698
• LogD (pH = 7.4): 2.1539524
• Log P: 2.1539674
• 摩尔折射率: 98.8388 cm^3
• 极化性: 38.386543 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: 2.26
• LOG S: -3.78
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6