2-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 500835
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)c(N(C)C)cccc1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C21H26N2O3/c1-22(2)20-7-5-4-6-19(20)21(24)23-14-12-18(13-15-23)26-17-10-8-16(25-3)9-11-17/h4-11,18H,12-15H2,1-3H3
• InChIKey: JAZWAJNWFZJDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 2-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-N,N-dimethylaniline
• 别名: (2-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8734868
• LogD (pH = 7.4): 2.873818
• Log P: 2.873822
• 摩尔折射率: 103.8058 cm^3
• 极化性: 39.24883 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.51
• LOG S: -3.93
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5