4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-1-methylpiperidine

• ChemBase编号: 663837
• 分子式: C19H29FN2
• 平均质量: 304.4453632
• 单一同位素质量: 304.23147716
• SMILES: N1(C2CCN(CC2)C)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2/c1-21-13-10-19(11-14-21)22-12-2-3-17(15-22)5-4-16-6-8-18(20)9-7-16/h6-9,17,19H,2-5,10-15H2,1H3
• InChIKey: JVKARXORRLXDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-1-methylpiperidine
• IUPAC传统名: 4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-1-methylpiperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.5545112
• LogD (pH = 7.4): 0.32697007
• Log P: 3.5979578
• 摩尔折射率: 91.5662 cm^3
• 极化性: 35.444637 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: 4.44
• LOG S: -4.2
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4