2-[methyl({4-[3-(3-methylphenyl)piperidine-1-carbonyl]phenyl})amino]ethan-1-ol

• ChemBase编号: 519282
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCCC(C1)c1cccc(c1)C)C
• InChI: InChI=1S/C22H28N2O2/c1-17-5-3-6-19(15-17)20-7-4-12-24(16-20)22(26)18-8-10-21(11-9-18)23(2)13-14-25/h3,5-6,8-11,15,20,25H,4,7,12-14,16H2,1-2H3
• InChIKey: KSNFHCQJTFREET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-[3-(3-methylphenyl)piperidine-1-carbonyl]phenyl})amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-[3-(3-methylphenyl)piperidine-1-carbonyl]phenyl})amino]ethanol
• 别名: 2-[methyl(4-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}phenyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5516508
• LogD (pH = 7.4): 3.5517433
• Log P: 3.5517445
• 摩尔折射率: 107.4005 cm^3
• 极化性: 40.283745 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.43
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5