2-{2-[(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 665705
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(Cc2c(OCCO)cccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H32N2O2/c1-18(2)19-9-11-21(12-10-19)24-22-7-5-13-25(17-22)16-20-6-3-4-8-23(20)27-15-14-26/h3-4,6,8-12,18,22,24,26H,5,7,13-17H2,1-2H3
• InChIKey: WWHKTUCMUPANOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-[2-({3-[(4-isopropylphenyl)amino]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[2-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1874646
• LogD (pH = 7.4): 2.941093
• Log P: 4.051942
• 摩尔折射率: 113.041 cm^3
• 极化性: 43.354416 Å^3
• 极化表面积: 44.73 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: 3
• 质子供体: 2
• Log P: 4.65
• LOG S: -4.22
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7