1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 745916
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(ncc(s1)CN1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(s1)N(C)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H27N5O2S/c1-27(2)23-25-15-20(31-23)16-28-12-10-17(11-13-28)22(29)26-18-8-9-21(24-14-18)30-19-6-4-3-5-7-19/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,26,29)
• InChIKey: KJNUVKCDELLSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3690608
• LogD (pH = 7.4): 3.137842
• Log P: 3.8826535
• 摩尔折射率: 124.5517 cm^3
• 极化性: 46.83465 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.25
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6