[(3R,4R)-1-(1-benzylpiperidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 578324
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c26-18-21-17-25(16-20(21)15-24-10-12-27-13-11-24)22-6-8-23(9-7-22)14-19-4-2-1-3-5-19/h1-5,20-22,26H,6-18H2/t20-,21-/m1/s1
• InChIKey: BEOIYXFLSGMNNH-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.102039
• LogD (pH = 7.4): -2.4399657
• Log P: 0.77719414
• 摩尔折射率: 110.9971 cm^3
• 极化性: 43.506157 Å^3
• 极化表面积: 39.18 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: 1.08
• LOG S: -1.84
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6