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

• ChemBase编号: 385624
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(ncc(CN2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)cn1)SC
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C22H30N4O2S/c1-16-11-19(28-2)7-8-20(16)25-21(27)9-6-17-5-4-10-26(14-17)15-18-12-23-22(29-3)24-13-18/h7-8,11-13,17H,4-6,9-10,14-15H2,1-3H3,(H,25,27)
• InChIKey: VWTAOTZESIWWSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8418894
• LogD (pH = 7.4): 3.4951487
• Log P: 3.872422
• 摩尔折射率: 121.2326 cm^3
• 极化性: 45.897503 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.92
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6