4-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenol

• ChemBase编号: 677203
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2ccc(cc2)O)CC2OCCC2)CC1
• Canonical SMILES: Oc1ccc(cc1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H36N2O2/c1-21-5-2-3-6-24(21)19-27-14-12-23(13-15-27)18-28(20-26-7-4-16-30-26)17-22-8-10-25(29)11-9-22/h2-3,5-6,8-11,23,26,29H,4,7,12-20H2,1H3
• InChIKey: IDHYXUDMAHBJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 4-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}phenol
• 别名: 4-{[{[1-(2-methylbenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.3827915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7832628
• LogD (pH = 7.4): 1.0141493
• Log P: 3.939122
• 摩尔折射率: 124.7592 cm^3
• 极化性: 48.550816 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -3.67
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8