2-[2-(pyrrolidin-1-yl)ethyl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 361539
• 分子式: C16H26N2S
• 平均质量: 278.45604
• 单一同位素质量: 278.18166984
• SMILES: N1(Cc2cscc2)C(CCN2CCCC2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCN1CCCC1)Cc1cscc1
• InChI: InChI=1S/C16H26N2S/c1-2-10-18(13-15-7-12-19-14-15)16(5-1)6-11-17-8-3-4-9-17/h7,12,14,16H,1-6,8-11,13H2
• InChIKey: KBFAFFMKEDIGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyrrolidin-1-yl)ethyl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 2-[2-(pyrrolidin-1-yl)ethyl]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 2-[2-(1-pyrrolidinyl)ethyl]-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.4846518
• LogD (pH = 7.4): 0.03692803
• Log P: 3.0896194
• 摩尔折射率: 83.9442 cm^3
• 极化性: 32.679234 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -2.98
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5