[(2-fluoro-5-methoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 314551
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: c1(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C24H33FN2O2/c1-26(18-21-16-23(29-3)8-9-24(21)25)17-20-11-14-27(15-12-20)13-10-19-4-6-22(28-2)7-5-19/h4-9,16,20H,10-15,17-18H2,1-3H3
• InChIKey: XWRPSPNLIBUGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-5-methoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(2-fluoro-5-methoxyphenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (2-fluoro-5-methoxybenzyl)({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6522644
• LogD (pH = 7.4): 1.4981198
• Log P: 4.242543
• 摩尔折射率: 117.3802 cm^3
• 极化性: 45.26662 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -2.9
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7