4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-1-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 720132
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: C(=O)(N1CCC(N2CCC(C(N3CCCC3)C)CC2)CC1)c1sccc1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C21H33N3OS/c1-17(22-10-2-3-11-22)18-6-12-23(13-7-18)19-8-14-24(15-9-19)21(25)20-5-4-16-26-20/h4-5,16-19H,2-3,6-15H2,1H3
• InChIKey: RMDXOEKGVLZYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-1-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-1-(thiophene-2-carbonyl)piperidine
• 别名: 4-(1-pyrrolidin-1-ylethyl)-1'-(2-thienylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.1900296
• LogD (pH = 7.4): -2.2505355
• Log P: 2.5207052
• 摩尔折射率: 109.4997 cm^3
• 极化性: 42.158722 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.5
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4