1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 739706
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: c1(CN2CCC(C3CCN(CC3)C)CC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C1CCN(CC1)C)F
• InChI: InChI=1S/C19H29FN2O/c1-21-9-5-15(6-10-21)16-7-11-22(12-8-16)14-17-13-18(23-2)3-4-19(17)20/h3-4,13,15-16H,5-12,14H2,1-2H3
• InChIKey: RTJBKHDNQNNAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
• 别名: 1-(2-fluoro-5-methoxybenzyl)-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7798827
• LogD (pH = 7.4): 0.4643695
• Log P: 3.01175
• 摩尔折射率: 93.6454 cm^3
• 极化性: 36.184578 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 3.29
• LOG S: -3.34
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4