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

• ChemBase编号: 650536
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(Cc2cc(OCCO)ccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H32N2O2/c1-18(2)20-8-10-21(11-9-20)24-22-6-4-12-25(17-22)16-19-5-3-7-23(15-19)27-14-13-26/h3,5,7-11,15,18,22,24,26H,4,6,12-14,16-17H2,1-2H3
• InChIKey: DYGGDIZATHHTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-[3-({3-[(4-isopropylphenyl)amino]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[3-({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): 1.042673
• LogD (pH = 7.4): 2.7548058
• Log P: 4.051942
• 摩尔折射率: 113.041 cm^3
• 极化性: 43.354202 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