(5-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}furan-2-yl)methanol

• ChemBase编号: 821589
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: c1(oc(cc1)CO)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: OCc1ccc(o1)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C21H29FN2O2/c1-23(15-20-5-6-21(16-25)26-20)14-18-8-11-24(12-9-18)10-7-17-3-2-4-19(22)13-17/h2-6,13,18,25H,7-12,14-16H2,1H3
• InChIKey: YMWZFDDIYKQGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}furan-2-yl)methanol
• 别名: (5-{[({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2510147
• LogD (pH = 7.4): 0.018992402
• Log P: 2.7707837
• 摩尔折射率: 103.5381 cm^3
• 极化性: 39.55288 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.82
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8