[(4-fluoro-3-methoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 511957
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(c(cc2)F)OC)C)CC1
• Canonical SMILES: COc1cc(ccc1F)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H29FN2O2/c1-16-4-6-19(26-16)15-24-10-8-17(9-11-24)13-23(2)14-18-5-7-20(22)21(12-18)25-3/h4-7,12,17H,8-11,13-15H2,1-3H3
• InChIKey: SEIOQHOMKLZFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: (4-fluoro-3-methoxybenzyl)methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.969365
• LogD (pH = 7.4): 0.16443875
• Log P: 3.3713613
• 摩尔折射率: 103.7026 cm^3
• 极化性: 39.61175 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.92
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6