{4-[(dimethylamino)methyl]-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}methanol

• ChemBase编号: 345347
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(CCC(CN(C)C)(CC1)CO)C/C=C/c1ccc(F)cc1
• Canonical SMILES: OCC1(CCN(CC1)C/C=C/c1ccc(cc1)F)CN(C)C
• InChI: InChI=1S/C18H27FN2O/c1-20(2)14-18(15-22)9-12-21(13-10-18)11-3-4-16-5-7-17(19)8-6-16/h3-8,22H,9-15H2,1-2H3/b4-3+
• InChIKey: BFGGOKJTYAICBY-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(dimethylamino)methyl]-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(dimethylamino)methyl]-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}methanol
• 别名: {4-[(dimethylamino)methyl]-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.066948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.80684
• LogD (pH = 7.4): -0.5744541
• Log P: 2.2518969
• 摩尔折射率: 91.5776 cm^3
• 极化性: 34.85222 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.36
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6