4-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}pyrimidine

• ChemBase编号: 364885
• 分子式: C19H20N4S
• 平均质量: 336.4539
• 单一同位素质量: 336.14086766
• SMILES: n1c(csc1CN1CCC(c2ncncc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1csc(n1)CN1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C19H20N4S/c1-2-4-15(5-3-1)18-13-24-19(22-18)12-23-10-7-16(8-11-23)17-6-9-20-14-21-17/h1-6,9,13-14,16H,7-8,10-12H2
• InChIKey: RMVKCOJXFYHFQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}pyrimidine
• IUPAC传统名: 4-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}pyrimidine
• 别名: 4-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0568624
• LogD (pH = 7.4): 2.736106
• Log P: 3.1572394
• 摩尔折射率: 96.9523 cm^3
• 极化性: 38.643387 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.9
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4