1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one

• ChemBase编号: 518333
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CN(Cc2ccc(cc2)C)C)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CN(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-17-3-5-18(6-4-17)15-22(2)16-21(26)24-11-7-19(8-12-24)23-13-9-20(25)10-14-23/h3-6,19-20,25H,7-16H2,1-2H3
• InChIKey: FAFBFXZKAHHVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethanone
• 别名: 1'-[N-methyl-N-(4-methylbenzyl)glycyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.253799
• LogD (pH = 7.4): -1.0922343
• Log P: 0.8913225
• 摩尔折射率: 106.5175 cm^3
• 极化性: 41.298447 Å^3
• 极化表面积: 47.02 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: 2.01
• LOG S: -3.54
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5