4-(4-methylphenoxy)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}piperidine-4-carboxamide

• ChemBase编号: 503598
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(C(=O)NCCNc2ncccc2C)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C21H28N4O2/c1-16-5-7-18(8-6-16)27-21(9-12-22-13-10-21)20(26)25-15-14-24-19-17(2)4-3-11-23-19/h3-8,11,22H,9-10,12-15H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: PMVJSNMFRCERFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 4-(4-methylphenoxy)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}piperidine-4-carboxamide
• 别名: 4-(4-methylphenoxy)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.09762
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.179685
• LogD (pH = 7.4): -0.086544394
• Log P: 2.2603235
• 摩尔折射率: 108.0427 cm^3
• 极化性: 41.10799 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.73
• LOG S: -4.21
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7