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

• ChemBase编号: 853949
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: [C@@H]1([C@H](CN(C1)C/C=C/c1ccc(F)cc1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O/c1-22-9-11-23(12-10-22)13-18-14-24(15-19(18)16-25)8-2-3-17-4-6-20(21)7-5-17/h2-7,18-19,25H,8-16H2,1H3/b3-2+/t18-,19-/m1/s1
• InChIKey: JOXUFMXSDMBTQF-CJIROOEOSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]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): -4.066463
• LogD (pH = 7.4): -0.7598893
• Log P: 1.5686257
• 摩尔折射率: 103.0566 cm^3
• 极化性: 39.333347 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.38
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6