1-cyclopentyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 384739
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1(CC(C(=O)NCCSc2ccc(cc2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O2S/c1-15-6-9-18(10-7-15)25-13-12-21-20(24)16-8-11-19(23)22(14-16)17-4-2-3-5-17/h6-7,9-10,16-17H,2-5,8,11-14H2,1H3,(H,21,24)
• InChIKey: DGFKHHXJLQNKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{2-[(4-methylphenyl)thio]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.779918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9223964
• LogD (pH = 7.4): 2.9223967
• Log P: 2.9223967
• 摩尔折射率: 103.0659 cm^3
• 极化性: 40.03447 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.4
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6