2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amino]ethan-1-ol

• ChemBase编号: 851660
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2cnccc2)CCO)CC1
• Canonical SMILES: OCCN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H31N3O/c1-19-5-2-3-7-22(19)18-24-11-8-20(9-12-24)16-25(13-14-26)17-21-6-4-10-23-15-21/h2-7,10,15,20,26H,8-9,11-14,16-18H2,1H3
• InChIKey: UQLAFWAXNAPKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amino]ethan-1-ol
• IUPAC传统名: 2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amino]ethanol
• 别名: 2-[{[1-(2-methylbenzyl)-4-piperidinyl]methyl}(3-pyridinylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.592589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5598977
• LogD (pH = 7.4): -0.56502676
• Log P: 2.7321696
• 摩尔折射率: 108.659 cm^3
• 极化性: 42.179047 Å^3
• 极化表面积: 39.6 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: 2.88
• LOG S: -1.77
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8