2-[methyl({4-[4-(4-methylphenoxy)piperidine-1-carbonyl]phenyl})amino]ethan-1-ol

• ChemBase编号: 407936
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)c1ccc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCC(CC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C22H28N2O3/c1-17-3-9-20(10-4-17)27-21-11-13-24(14-12-21)22(26)18-5-7-19(8-6-18)23(2)15-16-25/h3-10,21,25H,11-16H2,1-2H3
• InChIKey: AIVLVQQGRTYZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-[4-(4-methylphenoxy)piperidine-1-carbonyl]phenyl})amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-[4-(4-methylphenoxy)piperidine-1-carbonyl]phenyl})amino]ethanol
• 别名: 2-[methyl(4-{[4-(4-methylphenoxy)-1-piperidinyl]carbonyl}phenyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.854719
• LogD (pH = 7.4): 2.8548114
• Log P: 2.8548126
• 摩尔折射率: 108.6761 cm^3
• 极化性: 40.955257 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.74
• LOG S: -4.23
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6