[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 334148
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: [C@@H]1([C@H](CN(C1)C/C=C/c1ccc(F)cc1)CO)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O/c1-2-23-10-12-24(13-11-23)14-19-15-25(16-20(19)17-26)9-3-4-18-5-7-21(22)8-6-18/h3-8,19-20,26H,2,9-17H2,1H3/b4-3+/t19-,20-/m1/s1
• InChIKey: UAZMHMGVIZAQJU-FMEUAVTJSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9362698
• LogD (pH = 7.4): -0.6201572
• Log P: 1.9254336
• 摩尔折射率: 107.8052 cm^3
• 极化性: 41.1763 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 1.3
• LOG S: -1.94
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7