(3R,4R)-4-(azepan-1-yl)-1-(1-phenylpiperidin-4-yl)piperidin-3-ol

• ChemBase编号: 865280
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)C1CCN(CC1)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H35N3O/c26-22-18-25(17-12-21(22)24-13-6-1-2-7-14-24)20-10-15-23(16-11-20)19-8-4-3-5-9-19/h3-5,8-9,20-22,26H,1-2,6-7,10-18H2/t21-,22-/m1/s1
• InChIKey: YGQOVBLAKFBZET-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-(1-phenylpiperidin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-(1-phenylpiperidin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1'-phenyl-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.224355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5891283
• LogD (pH = 7.4): -0.28901356
• Log P: 2.739542
• 摩尔折射率: 109.2289 cm^3
• 极化性: 42.44231 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.07
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3