2-(2-methoxyethyl)-5-({4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 327966
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(Cc2cnc(nc2)CCOC)CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C20H27N3OS/c1-16-5-3-4-6-19(16)25-18-7-10-23(11-8-18)15-17-13-21-20(22-14-17)9-12-24-2/h3-6,13-14,18H,7-12,15H2,1-2H3
• InChIKey: PPWDAVOIPXAWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-5-({4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(2-methoxyethyl)-5-({4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-(2-methoxyethyl)-5-({4-[(2-methylphenyl)thio]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.952696
• LogD (pH = 7.4): 2.6820593
• Log P: 3.2038713
• 摩尔折射率: 106.4617 cm^3
• 极化性: 40.933876 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.11
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7