3-(pyrrolidin-1-ylmethyl)-1-(thiophen-3-ylmethyl)piperidin-3-ol

• ChemBase编号: 648069
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1cscc1
• Canonical SMILES: OC1(CCCN(C1)Cc1cscc1)CN1CCCC1
• InChI: InChI=1S/C15H24N2OS/c18-15(12-16-6-1-2-7-16)5-3-8-17(13-15)10-14-4-9-19-11-14/h4,9,11,18H,1-3,5-8,10,12-13H2
• InChIKey: HFSMFOVHALJKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-1-ylmethyl)-1-(thiophen-3-ylmethyl)piperidin-3-ol
• IUPAC传统名: 3-(pyrrolidin-1-ylmethyl)-1-(thiophen-3-ylmethyl)piperidin-3-ol
• 别名: 3-(pyrrolidin-1-ylmethyl)-1-(3-thienylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1615055
• LogD (pH = 7.4): -0.8453953
• Log P: 1.8187578
• 摩尔折射率: 80.6597 cm^3
• 极化性: 31.44476 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 2.12
• LOG S: -2.05
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4