[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 551975
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H31N5O/c1-23-8-10-24(11-9-23)14-19-15-25(16-20(19)17-27)13-18-4-2-5-21(12-18)26-7-3-6-22-26/h2-7,12,19-20,27H,8-11,13-17H2,1H3/t19-,20-/m1/s1
• InChIKey: PHTPCWXMKDPQCT-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[3-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9823556
• LogD (pH = 7.4): -1.9310477
• Log P: 0.90182656
• 摩尔折射率: 110.8833 cm^3
• 极化性: 43.263073 Å^3
• 极化表面积: 47.77 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -0.84
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6