1-(3-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-2,4,6-trimethylphenyl)ethan-1-one

• ChemBase编号: 415404
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: c1(c(c(cc(c1C(=O)C)C)C)CN1CCC(N2CCC(CC2)O)CC1)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C22H34N2O2/c1-15-13-16(2)22(18(4)25)17(3)21(15)14-23-9-5-19(6-10-23)24-11-7-20(26)8-12-24/h13,19-20,26H,5-12,14H2,1-4H3
• InChIKey: BFBPRMZNJKMUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-2,4,6-trimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-2,4,6-trimethylphenyl)ethanone
• 别名: 1-{3-[(4-hydroxy-1,4'-bipiperidin-1'-yl)methyl]-2,4,6-trimethylphenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.154908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8611039
• LogD (pH = 7.4): 0.5656639
• Log P: 2.35742
• 摩尔折射率: 109.3025 cm^3
• 极化性: 41.83593 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4