ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[5-(methoxymethyl)furan-2-yl]methyl}amine

• ChemBase编号: 693818
• 分子式: C23H33FN2O2
• 平均质量: 388.5187232
• 单一同位素质量: 388.25260653
• SMILES: c1(oc(cc1)COC)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C23H33FN2O2/c1-3-25(17-22-9-10-23(28-22)18-27-2)15-20-7-5-12-26(16-20)13-11-19-6-4-8-21(24)14-19/h4,6,8-10,14,20H,3,5,7,11-13,15-18H2,1-2H3
• InChIKey: FUOCHNWQEZUGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[5-(methoxymethyl)furan-2-yl]methyl}amine
• IUPAC传统名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[5-(methoxymethyl)furan-2-yl]methyl}amine
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-{[5-(methoxymethyl)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2808899
• LogD (pH = 7.4): 1.5402648
• Log P: 3.812275
• 摩尔折射率: 112.9391 cm^3
• 极化性: 43.30716 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -2.85
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8