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

• ChemBase编号: 457640
• 分子式: C25H40N4O2S
• 平均质量: 460.6757
• 单一同位素质量: 460.28719754
• SMILES: N1(C(=O)CCC2CCCCC2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)CCC1CCCCC1
• InChI: InChI=1S/C25H40N4O2S/c1-20-18-26-25(32-17-14-28-12-15-31-16-13-28)27-24(20)22-8-5-11-29(19-22)23(30)10-9-21-6-3-2-4-7-21/h18,21-22H,2-17,19H2,1H3
• InChIKey: PLPHCKZSMAIOOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 4.1343555
• Log P: 4.1580887
• 摩尔折射率: 132.5785 cm^3
• 极化性: 51.450974 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4212544

Provided by Chembridge

• Log P: 3.88
• LOG S: -4.74
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0