N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 479842
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(ncc(CN2CCC(CCC(=O)Nc3cc4c(OCCO4)cc3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)CCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H28N4O3S/c1-30-22-23-13-17(14-24-22)15-26-8-6-16(7-9-26)2-5-21(27)25-18-3-4-19-20(12-18)29-11-10-28-19/h3-4,12-14,16H,2,5-11,15H2,1H3,(H,25,27)
• InChIKey: SZULIECUKFBHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)propanamide

理论计算性质

Provided by Chembridge

• LOG S: -4.82
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.92

JChem

• 摩尔折射率: 120.7626 cm^3
• 极化性: 45.93015 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.302239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7658574
• LogD (pH = 7.4): 2.4725642
• Log P: 2.9518507