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

• ChemBase编号: 327369
• 分子式: C23H31FN2O
• 平均质量: 370.5034432
• 单一同位素质量: 370.24204184
• SMILES: c1(CN(CC2CCN(CC2)C)CCc2ccccc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN(CC1CCN(CC1)C)CCc1ccccc1)F
• InChI: InChI=1S/C23H31FN2O/c1-25-13-10-20(11-14-25)17-26(15-12-19-6-4-3-5-7-19)18-21-16-22(27-2)8-9-23(21)24/h3-9,16,20H,10-15,17-18H2,1-2H3
• InChIKey: VDDDVHQXWVMXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-5-methoxyphenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(2-fluoro-5-methoxyphenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• 别名: (2-fluoro-5-methoxybenzyl)[(1-methyl-4-piperidinyl)methyl](2-phenylethyl)amine

理论计算性质

Provided by Chembridge

• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -2.97

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8540312
• LogD (pH = 7.4): 1.2237014
• Log P: 4.4002147
• 摩尔折射率: 110.917 cm^3
• 极化性: 42.759857 Å^3
• 极化表面积: 15.71 Å^2