4-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 715471
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: N1(C2CCN(Cc3cnc(nc3)COC)CC2)CCSCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C16H26N4OS/c1-21-13-16-17-10-14(11-18-16)12-19-4-2-15(3-5-19)20-6-8-22-9-7-20/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: WZKNQBUROMSUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)thiomorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.322584
• LogD (pH = 7.4): -1.2258581
• Log P: 0.60285026
• 摩尔折射率: 93.154 cm^3
• 极化性: 35.97977 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -0.77
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5