N,N-dimethyl-2-[4-(2-methylphenoxy)piperidine-1-carbonyl]aniline

• ChemBase编号: 698973
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(C(=O)N2CCC(Oc3c(C)cccc3)CC2)c(N(C)C)cccc1
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C21H26N2O2/c1-16-8-4-7-11-20(16)25-17-12-14-23(15-13-17)21(24)18-9-5-6-10-19(18)22(2)3/h4-11,17H,12-15H2,1-3H3
• InChIKey: NEULHQFVZYSWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-(2-methylphenoxy)piperidine-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-2-[4-(2-methylphenoxy)piperidine-1-carbonyl]aniline
• 别名: N,N-dimethyl-2-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5445793
• LogD (pH = 7.4): 3.5449104
• Log P: 3.5449147
• 摩尔折射率: 102.3838 cm^3
• 极化性: 38.502785 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4