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

• ChemBase编号: 578563
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(CC(Nc2ccc(cc2)C(C)C)CCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H32N2O2/c1-18(2)20-7-9-21(10-8-20)24-22-4-3-13-25(17-22)16-19-5-11-23(12-6-19)27-15-14-26/h5-12,18,22,24,26H,3-4,13-17H2,1-2H3
• InChIKey: YDPKODURVXWYKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0224447
• LogD (pH = 7.4): 2.7262483
• Log P: 4.051942
• 摩尔折射率: 113.041 cm^3
• 极化性: 43.354168 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: -4.53
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7