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

• ChemBase编号: 838924
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H32N4O4S/c1-18-15-26-25(34-12-9-28-7-10-31-11-8-28)27-24(18)20-3-2-6-29(16-20)23(30)14-19-4-5-21-22(13-19)33-17-32-21/h4-5,13,15,20H,2-3,6-12,14,16-17H2,1H3
• InChIKey: QROSLIZRYKEOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-[2-({4-[1-(1,3-benzodioxol-5-ylacetyl)-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): 2.1321557
• LogD (pH = 7.4): 2.8452563
• Log P: 2.8689897
• 摩尔折射率: 132.689 cm^3
• 极化性: 51.36207 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.28
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7