4-[2-({5-methyl-4-[1-(oxolane-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl}sulfanyl)ethyl]morpholine

• ChemBase编号: 683675
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: N1(C(=O)C2COCC2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)C1COCC1
• InChI: InChI=1S/C21H32N4O3S/c1-16-13-22-21(29-12-8-24-6-10-27-11-7-24)23-19(16)17-3-2-5-25(14-17)20(26)18-4-9-28-15-18/h13,17-18H,2-12,14-15H2,1H3
• InChIKey: VXPHWKJGZNHGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({5-methyl-4-[1-(oxolane-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl}sulfanyl)ethyl]morpholine
• IUPAC传统名: 4-[2-({5-methyl-4-[1-(oxolane-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl}sulfanyl)ethyl]morpholine
• 别名: 4-[2-({5-methyl-4-[1-(tetrahydro-3-furanylcarbonyl)-3-piperidinyl]-2-pyrimidinyl}thio)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8069269
• LogD (pH = 7.4): 1.5200276
• Log P: 1.543761
• 摩尔折射率: 116.1959 cm^3
• 极化性: 44.79641 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.74
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6