2-phenyl-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine

• ChemBase编号: 836590
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3)c3ccccc3)CC2)scnc1
• Canonical SMILES: O=C(c1cncs1)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4OS/c24-19(17-12-20-13-25-17)23-10-7-14(8-11-23)16-6-9-21-18(22-16)15-4-2-1-3-5-15/h1-6,9,12-14H,7-8,10-11H2
• InChIKey: HITKDDJYRVKEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine
• IUPAC传统名: 2-phenyl-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine
• 别名: 2-phenyl-4-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7935362
• LogD (pH = 7.4): 2.7935903
• Log P: 2.793591
• 摩尔折射率: 108.3854 cm^3
• 极化性: 37.510674 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -4.4
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3