[(2-fluoro-5-methoxyphenyl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 828563
• 分子式: C23H31FN2O
• 平均质量: 370.5034432
• 单一同位素质量: 370.24204184
• SMILES: c1(CN(CC2CN(CCC2)C)CCc2ccccc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN(CC1CCCN(C1)C)CCc1ccccc1)F
• InChI: InChI=1S/C23H31FN2O/c1-25-13-6-9-20(16-25)17-26(14-12-19-7-4-3-5-8-19)18-21-15-22(27-2)10-11-23(21)24/h3-5,7-8,10-11,15,20H,6,9,12-14,16-18H2,1-2H3
• InChIKey: IMCPMCWQRQPSMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-5-methoxyphenyl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(2-fluoro-5-methoxyphenyl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• 别名: (2-fluoro-5-methoxybenzyl)[(1-methyl-3-piperidinyl)methyl](2-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6801275
• LogD (pH = 7.4): 2.0573127
• Log P: 4.441771
• 摩尔折射率: 110.8182 cm^3
• 极化性: 42.759857 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -2.77
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7