[(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 635805
• 分子式: C22H35FN4O
• 平均质量: 390.5379032
• 单一同位素质量: 390.27948998
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)C1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H35FN4O/c1-24-10-12-25(13-11-24)14-18-15-27(16-19(18)17-28)22-6-8-26(9-7-22)21-4-2-20(23)3-5-21/h2-5,18-19,22,28H,6-17H2,1H3/t18-,19-/m1/s1
• InChIKey: FYKMIKTXYZVXDZ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8510447
• LogD (pH = 7.4): -2.2607346
• Log P: 1.1521631
• 摩尔折射率: 114.075 cm^3
• 极化性: 43.596214 Å^3
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.81
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 5