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

• ChemBase编号: 686314
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(ncc(CN2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)cn1)SC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C23H32N4O3S/c1-29-20-8-7-19(21(11-20)30-2)14-24-22(28)9-6-17-5-4-10-27(15-17)16-18-12-25-23(31-3)26-13-18/h7-8,11-13,17H,4-6,9-10,14-16H2,1-3H3,(H,24,28)
• InChIKey: RXQWBGXFBPINKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.188023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8777012
• LogD (pH = 7.4): 2.5309606
• Log P: 2.908234
• 摩尔折射率: 125.7088 cm^3
• 极化性: 48.50327 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.16
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7