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

• ChemBase编号: 735147
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(C(=O)NCCNc2cnccc2)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-16-4-6-18(7-5-16)26-20(8-11-21-12-9-20)19(25)24-14-13-23-17-3-2-10-22-15-17/h2-7,10,15,21,23H,8-9,11-14H2,1H3,(H,24,25)
• InChIKey: ZZHOACKOKFPSTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.032581
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3112009
• LogD (pH = 7.4): -1.0293345
• Log P: 1.1524446
• 摩尔折射率: 102.688 cm^3
• 极化性: 39.34305 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: 2.23
• LOG S: -3.69
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7