1-{1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl}piperidine

• ChemBase编号: 817650
• 分子式: C17H25FN2
• 平均质量: 276.3922032
• 单一同位素质量: 276.20017703
• SMILES: N1(Cc2c(cc(cc2)F)C)CC(N2CCCCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C17H25FN2/c1-14-11-16(18)6-5-15(14)12-19-10-7-17(13-19)20-8-3-2-4-9-20/h5-6,11,17H,2-4,7-10,12-13H2,1H3
• InChIKey: YMUHZEFVPTZUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl}piperidine
• 别名: 1-[1-(4-fluoro-2-methylbenzyl)pyrrolidin-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.20155548
• LogD (pH = 7.4): 1.1120203
• Log P: 3.3879783
• 摩尔折射率: 82.586 cm^3
• 极化性: 31.75327 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: 2.81
• LOG S: -2.61
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3