[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 734052
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1ccncc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C17H27N3O/c21-14-17-13-20(10-15-4-6-18-7-5-15)12-16(17)11-19-8-2-1-3-9-19/h4-7,16-17,21H,1-3,8-14H2/t16-,17-/m1/s1
• InChIKey: JMIUVQJCPNGQQF-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5871625
• LogD (pH = 7.4): -2.152275
• Log P: 0.60158217
• 摩尔折射率: 86.4566 cm^3
• 极化性: 33.747257 Å^3
• 极化表面积: 39.6 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: 0.48
• LOG S: 0.54
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5