N-(2-methoxyethyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 524715
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C20H31N3O3S/c1-26-11-7-21-20(25)17-3-2-8-23(14-17)18-4-9-22(10-5-18)19(24)13-16-6-12-27-15-16/h6,12,15,17-18H,2-5,7-11,13-14H2,1H3,(H,21,25)
• InChIKey: DAYINPCFELWQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(3-thienylacetyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.731558
• LogD (pH = 7.4): -1.4584459
• Log P: 0.6574277
• 摩尔折射率: 107.5284 cm^3
• 极化性: 41.645027 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7