[(4-fluoro-3-methoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 713245
• 分子式: C22H35FN2O3
• 平均质量: 394.5233032
• 单一同位素质量: 394.26317121
• SMILES: N(Cc1cc(c(cc1)F)OC)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(c(c1)OC)F)CC1CCCO1
• InChI: InChI=1S/C22H35FN2O3/c1-26-13-11-24-9-7-18(8-10-24)15-25(17-20-4-3-12-28-20)16-19-5-6-21(23)22(14-19)27-2/h5-6,14,18,20H,3-4,7-13,15-17H2,1-2H3
• InChIKey: LAGUJGFTVKXEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (4-fluoro-3-methoxybenzyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7403803
• LogD (pH = 7.4): -0.6663295
• Log P: 2.7586937
• 摩尔折射率: 110.8476 cm^3
• 极化性: 43.10205 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -1.24
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8