4-{2-[(5-methyl-4-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}pyrimidin-2-yl)sulfanyl]ethyl}morpholine

• ChemBase编号: 574530
• 分子式: C26H33N5OS2
• 平均质量: 495.70312
• 单一同位素质量: 495.2126527
• SMILES: c1(ncc(s1)CN1CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1)c1ccccc1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)Cc1cnc(s1)c1ccccc1)SCCN1CCOCC1
• InChI: InChI=1S/C26H33N5OS2/c1-20-16-28-26(33-15-12-30-10-13-32-14-11-30)29-24(20)22-8-5-9-31(18-22)19-23-17-27-25(34-23)21-6-3-2-4-7-21/h2-4,6-7,16-17,22H,5,8-15,18-19H2,1H3
• InChIKey: UZUURBVDINAUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(5-methyl-4-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}pyrimidin-2-yl)sulfanyl]ethyl}morpholine
• IUPAC传统名: 4-{2-[(5-methyl-4-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}pyrimidin-2-yl)sulfanyl]ethyl}morpholine
• 别名: 4-{2-[(5-methyl-4-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}-2-pyrimidinyl)thio]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3273797
• LogD (pH = 7.4): 3.821935
• Log P: 4.7249975
• 摩尔折射率: 152.6357 cm^3
• 极化性: 55.33378 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.61
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 8