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

• ChemBase编号: 490575
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: n1c(sc(c1)CN1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(s1)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H24N4O2S/c1-16-23-14-20(29-16)15-26-11-9-17(10-12-26)22(27)25-18-7-8-21(24-13-18)28-19-5-3-2-4-6-19/h2-8,13-14,17H,9-12,15H2,1H3,(H,25,27)
• InChIKey: DQOGDOYTKGCFOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8903475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6419331
• LogD (pH = 7.4): 2.4144814
• Log P: 3.2134244
• 摩尔折射率: 115.0905 cm^3
• 极化性: 43.776745 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.78
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6