1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 517712
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(cncc1)c1ccc(CN2CC(CN3CCCCC3)(CC2)O)cc1
• Canonical SMILES: OC1(CCN(C1)Cc1ccc(cc1)n1cncc1)CN1CCCCC1
• InChI: InChI=1S/C20H28N4O/c25-20(15-22-10-2-1-3-11-22)8-12-23(16-20)14-18-4-6-19(7-5-18)24-13-9-21-17-24/h4-7,9,13,17,25H,1-3,8,10-12,14-16H2
• InChIKey: OLBYPYCLRLYWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[4-(imidazol-1-yl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-[4-(1H-imidazol-1-yl)benzyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.978879
• LogD (pH = 7.4): -1.0431007
• Log P: 1.7286863
• 摩尔折射率: 111.4587 cm^3
• 极化性: 39.90326 Å^3
• 极化表面积: 44.53 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: 2.2
• LOG S: -2.55
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5