2-methyl-4-(4-{[3-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 548503
• 分子式: C23H38N2O
• 平均质量: 358.56062
• 单一同位素质量: 358.29841385
• SMILES: N1(CC(CN2CCCCC2)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCC(C1)CN1CCCCC1)(O)C
• InChI: InChI=1S/C23H38N2O/c1-23(2,26)13-12-20-8-10-21(11-9-20)17-25-16-6-7-22(19-25)18-24-14-4-3-5-15-24/h8-11,22,26H,3-7,12-19H2,1-2H3
• InChIKey: BSYRVMAQRGDSQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[3-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[3-(1-piperidinylmethyl)-1-piperidinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6897053
• LogD (pH = 7.4): 0.6547765
• Log P: 3.957004
• 摩尔折射率: 112.1419 cm^3
• 极化性: 43.817307 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.17
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7