N-ethyl-4-(4-methylphenoxy)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 764452
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)C1(CCNCC1)Oc1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-3-24(16-18-8-12-22-13-9-18)20(25)21(10-14-23-15-11-21)26-19-6-4-17(2)5-7-19/h4-9,12-13,23H,3,10-11,14-16H2,1-2H3
• InChIKey: CHJCMQUYZXDGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(4-methylphenoxy)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-4-(4-methylphenoxy)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• 别名: N-ethyl-4-(4-methylphenoxy)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1138593
• LogD (pH = 7.4): 0.0048972904
• Log P: 2.1829028
• 摩尔折射率: 102.6631 cm^3
• 极化性: 40.043617 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: 2.0
• LOG S: -2.18
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6