1-[1-({3-[1-(dimethylamino)ethyl]phenyl}methyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 455570
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(C2CCN(Cc3cc(C(N(C)C)C)ccc3)CC2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C21H35N3O/c1-17(22(2)3)19-6-4-5-18(15-19)16-23-11-7-20(8-12-23)24-13-9-21(25)10-14-24/h4-6,15,17,20-21,25H,7-14,16H2,1-3H3
• InChIKey: VJUDUABBVOXUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({3-[1-(dimethylamino)ethyl]phenyl}methyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-({3-[1-(dimethylamino)ethyl]phenyl}methyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-{3-[1-(dimethylamino)ethyl]benzyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.439206
• LogD (pH = 7.4): -2.6284688
• Log P: 1.61748
• 摩尔折射率: 106.7376 cm^3
• 极化性: 41.721954 Å^3
• 极化表面积: 29.95 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: 1.61
• LOG S: -2.09
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5