2-(2-hydroxyphenoxy)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 424644
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)COc2c(O)cccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)COc1ccccc1O
• InChI: InChI=1S/C22H28N2O3/c1-16(2)17-9-11-18(12-10-17)23-19-6-5-13-24(14-19)22(26)15-27-21-8-4-3-7-20(21)25/h3-4,7-12,16,19,23,25H,5-6,13-15H2,1-2H3
• InChIKey: VLARFMWKDJHHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenoxy)-1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}ethanone
• 别名: 2-(2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-2-oxoethoxy)phenol

理论计算性质

JChem

• Acid pKa: 9.925743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5214934
• LogD (pH = 7.4): 3.6128726
• Log P: 3.6154747
• 摩尔折射率: 107.8871 cm^3
• 极化性: 41.161007 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.58
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6