4-[2-({4-[1-(furan-3-ylmethyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine

• ChemBase编号: 355035
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: c1(nc(ncc1C)SCCN1CCOCC1)C1CN(Cc2cocc2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)Cc1cocc1)SCCN1CCOCC1
• InChI: InChI=1S/C21H30N4O2S/c1-17-13-22-21(28-12-8-24-6-10-26-11-7-24)23-20(17)19-3-2-5-25(15-19)14-18-4-9-27-16-18/h4,9,13,16,19H,2-3,5-8,10-12,14-15H2,1H3
• InChIKey: LDDFKZTYIXEMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({4-[1-(furan-3-ylmethyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• IUPAC传统名: 4-[2-({4-[1-(furan-3-ylmethyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• 别名: 4-[2-({4-[1-(3-furylmethyl)-3-piperidinyl]-5-methyl-2-pyrimidinyl}thio)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13876767
• LogD (pH = 7.4): 2.3428335
• Log P: 3.0492408
• 摩尔折射率: 115.055 cm^3
• 极化性: 44.14336 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.12
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7