3-(pyrrolidin-1-yl)-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 708612
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: N1(CC(N2CCCC2)CCC1)Cc1cscc1
• Canonical SMILES: C1CN(Cc2cscc2)CC(C1)N1CCCC1
• InChI: InChI=1S/C14H22N2S/c1-2-8-16(7-1)14-4-3-6-15(11-14)10-13-5-9-17-12-13/h5,9,12,14H,1-4,6-8,10-11H2
• InChIKey: APHLBOJQIJKAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-1-yl)-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 3-(pyrrolidin-1-yl)-1-(thiophen-3-ylmethyl)piperidine
• 别名: 3-(1-pyrrolidinyl)-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): -1.1857913
• LogD (pH = 7.4): 0.100274034
• Log P: 2.585091
• 摩尔折射率: 74.4778 cm^3
• 极化性: 28.990213 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -1.17
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3