N-{[(3S,4S)-1-(2-cyanobenzoyl)-3-hydroxypiperidin-4-yl]methyl}-2-cyclopentylacetamide

• ChemBase编号: 593402
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@H](CNC(=O)CC2CCCC2)CC1)O
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)CC1CCCC1
• InChI: InChI=1S/C21H27N3O3/c22-12-16-7-3-4-8-18(16)21(27)24-10-9-17(19(25)14-24)13-23-20(26)11-15-5-1-2-6-15/h3-4,7-8,15,17,19,25H,1-2,5-6,9-11,13-14H2,(H,23,26)/t17-,19+/m0/s1
• InChIKey: FSZCCXACEAFKTF-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-(2-cyanobenzoyl)-3-hydroxypiperidin-4-yl]methyl}-2-cyclopentylacetamide
• IUPAC传统名: N-{[(3S,4S)-1-(2-cyanobenzoyl)-3-hydroxypiperidin-4-yl]methyl}-2-cyclopentylacetamide
• 别名: N-{[(3S*,4S*)-1-(2-cyanobenzoyl)-3-hydroxypiperidin-4-yl]methyl}-2-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 14.381003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4421474
• LogD (pH = 7.4): 1.4421477
• Log P: 1.4421477
• 摩尔折射率: 102.734 cm^3
• 极化性: 39.318012 Å^3
• 极化表面积: 93.43 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: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.38
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 5