[(3R,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 431477
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H31N5O/c1-2-23-7-9-24(10-8-23)11-16-12-25(13-17(16)15-26)14-20-21-18-5-3-4-6-19(18)22-20/h3-6,16-17,26H,2,7-15H2,1H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: HOOBVBOLYWCNRP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(1H-benzimidazol-2-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 11.481304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.524819
• LogD (pH = 7.4): -1.2191025
• Log P: 0.5322406
• 摩尔折射率: 105.5077 cm^3
• 极化性: 42.353645 Å^3
• 极化表面积: 58.63 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: 2
• Log P: 0.53
• LOG S: -1.25
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6