2-methyl-4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}phenol

• ChemBase编号: 358275
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccc(c(c1)C)O)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-17-15-19(10-11-21(17)25)22(26)24-13-6-9-20(16-24)23(2)14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,20,25H,6,9,12-14,16H2,1-2H3
• InChIKey: SZPQOHKRWOAJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}phenol
• 别名: 2-methyl-4-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.595309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8015926
• LogD (pH = 7.4): 2.4012556
• Log P: 3.3194423
• 摩尔折射率: 106.5498 cm^3
• 极化性: 40.585968 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5