4-[1-(pyrrolidin-1-yl)ethyl]-1-(thiophen-2-ylmethyl)piperidine

• ChemBase编号: 479771
• 分子式: C16H26N2S
• 平均质量: 278.45604
• 单一同位素质量: 278.18166984
• SMILES: N1(C(C2CCN(Cc3sccc3)CC2)C)CCCC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H26N2S/c1-14(18-8-2-3-9-18)15-6-10-17(11-7-15)13-16-5-4-12-19-16/h4-5,12,14-15H,2-3,6-11,13H2,1H3
• InChIKey: GZEOPMBYSAQXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyrrolidin-1-yl)ethyl]-1-(thiophen-2-ylmethyl)piperidine
• IUPAC传统名: 4-[1-(pyrrolidin-1-yl)ethyl]-1-(thiophen-2-ylmethyl)piperidine
• 别名: 4-[1-(1-pyrrolidinyl)ethyl]-1-(2-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.3753066
• LogD (pH = 7.4): -1.3012456
• Log P: 3.1373034
• 摩尔折射率: 83.7195 cm^3
• 极化性: 32.681942 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.85
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4