N-[2-(2,5-dimethylphenoxy)ethyl]-1-(pyridine-4-carbonyl)piperidin-4-amine

• ChemBase编号: 836838
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCC(CC1)NCCOc1c(ccc(c1)C)C)c1ccncc1
• Canonical SMILES: Cc1ccc(c(c1)OCCNC1CCN(CC1)C(=O)c1ccncc1)C
• InChI: InChI=1S/C21H27N3O2/c1-16-3-4-17(2)20(15-16)26-14-11-23-19-7-12-24(13-8-19)21(25)18-5-9-22-10-6-18/h3-6,9-10,15,19,23H,7-8,11-14H2,1-2H3
• InChIKey: WNJMKSOJWRDLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-1-(pyridine-4-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-1-(pyridine-4-carbonyl)piperidin-4-amine
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-1-isonicotinoylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82398015
• LogD (pH = 7.4): 0.17491826
• Log P: 2.3682163
• 摩尔折射率: 103.5639 cm^3
• 极化性: 39.752686 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.36
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6