(3R,4R)-4-(azepan-1-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 607128
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H36N4O/c27-22-18-26(16-10-21(22)25-12-5-1-2-6-13-25)20-8-14-24(15-9-20)17-19-7-3-4-11-23-19/h3-4,7,11,20-22,27H,1-2,5-6,8-10,12-18H2/t21-,22-/m1/s1
• InChIKey: KDPWTUWUMOTSBS-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.224464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.725621
• LogD (pH = 7.4): -1.9788659
• Log P: 1.4366944
• 摩尔折射率: 110.6639 cm^3
• 极化性: 43.761105 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.31
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4