1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-2-phenoxyethan-1-one

• ChemBase编号: 637739
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: N1(C(=O)COc2ccccc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)COc1ccccc1
• InChI: InChI=1S/C24H32N4O3S/c1-19-16-25-24(32-15-12-27-10-13-30-14-11-27)26-23(19)20-6-5-9-28(17-20)22(29)18-31-21-7-3-2-4-8-21/h2-4,7-8,16,20H,5-6,9-15,17-18H2,1H3
• InChIKey: BIGRLRNUJBYSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-2-phenoxyethanone
• 别名: 4-[2-({5-methyl-4-[1-(phenoxyacetyl)-3-piperidinyl]-2-pyrimidinyl}thio)ethyl]morpholine

理论计算性质

JChem

• Acid pKa: 16.580568
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1914861
• LogD (pH = 7.4): 2.9045866
• Log P: 2.92832
• 摩尔折射率: 128.1623 cm^3
• 极化性: 49.563667 Å^3
• 极化表面积: 67.79 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: 2.89
• LOG S: -3.3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8