4-fluoro-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 697410
• 分子式: C16H25FN2S
• 平均质量: 296.4465032
• 单一同位素质量: 296.17224803
• SMILES: s1c(ccc1CN1CCC(CC1)F)CN1CCCCC1
• Canonical SMILES: FC1CCN(CC1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C16H25FN2S/c17-14-6-10-19(11-7-14)13-16-5-4-15(20-16)12-18-8-2-1-3-9-18/h4-5,14H,1-3,6-13H2
• InChIKey: RQRFWYPGMZOQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 4-fluoro-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• 别名: 4-fluoro-1-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.5818071
• LogD (pH = 7.4): 0.7531312
• Log P: 2.9608777
• 摩尔折射率: 83.9916 cm^3
• 极化性: 32.35083 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: 2.25
• LOG S: -2.28
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4