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

• ChemBase编号: 348822
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: N1(CC(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(Cc1scnc1C)Cc1ccccc1)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C23H29N3O2S/c1-17-21(29-16-24-17)15-25(13-18-7-3-2-4-8-18)23(28)19-11-12-22(27)26(14-19)20-9-5-6-10-20/h2-4,7-8,16,19-20H,5-6,9-15H2,1H3
• InChIKey: SCILQWBCSMWTLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8337092
• LogD (pH = 7.4): 2.8339443
• Log P: 2.8339474
• 摩尔折射率: 114.6795 cm^3
• 极化性: 44.355766 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.97
• LOG S: -3.68
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6