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

• ChemBase编号: 366956
• 分子式: C25H35FN2O3
• 平均质量: 430.5554032
• 单一同位素质量: 430.26317121
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2cc(c(cc2)F)OC)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccc(c(c1)OC)F)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H35FN2O3/c1-29-15-14-28(18-21-8-9-23(26)25(16-21)31-3)17-20-10-12-27(13-11-20)19-22-6-4-5-7-24(22)30-2/h4-9,16,20H,10-15,17-19H2,1-3H3
• InChIKey: SXXCPWRZRLOIPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0019116
• LogD (pH = 7.4): 1.2767097
• Log P: 3.9069064
• 摩尔折射率: 123.6687 cm^3
• 极化性: 47.87425 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -2.43
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8