1-(1,4-dithiepan-6-yl)-4-[(4-fluorophenyl)methyl]piperidine

• ChemBase编号: 434847
• 分子式: C17H24FNS2
• 平均质量: 325.5075632
• 单一同位素质量: 325.13341999
• SMILES: N1(C2CSCCSC2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C17H24FNS2/c18-16-3-1-14(2-4-16)11-15-5-7-19(8-6-15)17-12-20-9-10-21-13-17/h1-4,15,17H,5-13H2
• InChIKey: YZGKVTOGBIOKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-4-[(4-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-4-[(4-fluorophenyl)methyl]piperidine
• 别名: 1-(1,4-dithiepan-6-yl)-4-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.6065566
• LogD (pH = 7.4): 1.8576876
• Log P: 4.0022388
• 摩尔折射率: 93.9505 cm^3
• 极化性: 36.350677 Å^3
• 极化表面积: 3.24 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: 1
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.33
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 3