(2E)-N-[2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 440072
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1ccc(cc1)OCCNC(=O)/C=C/c1sccc1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCCOc1ccc(cc1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C26H29N3O2S/c30-26(13-12-24-6-4-18-32-24)28-15-17-31-23-10-8-21(9-11-23)20-29-16-2-1-7-25(29)22-5-3-14-27-19-22/h3-6,8-14,18-19,25H,1-2,7,15-17,20H2,(H,28,30)/b13-12+
• InChIKey: KLIYXVZGIPOMHB-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-[2-(4-{[2-(3-pyridinyl)-1-piperidinyl]methyl}phenoxy)ethyl]-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.305907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7597765
• LogD (pH = 7.4): 3.5322306
• Log P: 4.4680815
• 摩尔折射率: 130.0315 cm^3
• 极化性: 50.037083 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.78
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9