[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 624351
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1ccncc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1ccncc1
• InChI: InChI=1S/C18H30N4O/c1-2-20-7-9-21(10-8-20)12-17-13-22(14-18(17)15-23)11-16-3-5-19-6-4-16/h3-6,17-18,23H,2,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: DVFHSHHGNFBSAS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.956508
• LogD (pH = 7.4): -2.6583104
• Log P: -0.044856437
• 摩尔折射率: 95.1133 cm^3
• 极化性: 37.11616 Å^3
• 极化表面积: 42.84 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: -0.92
• LOG S: 0.5
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6