N-(2-methoxyethyl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 540417
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(ncc(CN2CCC(CCC(=O)NCCOC)CC2)cn1)SC
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C17H28N4O2S/c1-23-10-7-18-16(22)4-3-14-5-8-21(9-6-14)13-15-11-19-17(24-2)20-12-15/h11-12,14H,3-10,13H2,1-2H3,(H,18,22)
• InChIKey: VCUZICVDBKPWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(2-methoxyethyl)-3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.58638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8118192
• LogD (pH = 7.4): 0.8948878
• Log P: 1.3741741
• 摩尔折射率: 99.2903 cm^3
• 极化性: 38.25587 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.75
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7