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

• ChemBase编号: 780043
• 分子式: C26H34N4O4S
• 平均质量: 498.63756
• 单一同位素质量: 498.23007659
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H34N4O4S/c1-19-16-27-26(35-14-11-29-9-12-32-13-10-29)28-25(19)21-3-2-8-30(17-21)24(31)7-5-20-4-6-22-23(15-20)34-18-33-22/h4,6,15-16,21H,2-3,5,7-14,17-18H2,1H3
• InChIKey: PDLRUQQTADDOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)propanoyl]-3-piperidinyl}-5-methyl-2-pyrimidinyl)thio]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5767243
• LogD (pH = 7.4): 3.289825
• Log P: 3.3135583
• 摩尔折射率: 137.29 cm^3
• 极化性: 53.20115 Å^3
• 极化表面积: 77.02 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: 7
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.67
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 8