2-methyl-4-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrimidine

• ChemBase编号: 666156
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: s1c(ccc1CN1CCC(c2nc(ncc2)C)CC1)C1OCCCC1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C20H27N3OS/c1-15-21-10-7-18(22-15)16-8-11-23(12-9-16)14-17-5-6-20(25-17)19-4-2-3-13-24-19/h5-7,10,16,19H,2-4,8-9,11-14H2,1H3
• InChIKey: GPDMGPOYQWPIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrimidine
• IUPAC传统名: 2-methyl-4-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrimidine
• 别名: 2-methyl-4-(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}piperidin-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7975587
• LogD (pH = 7.4): 2.583409
• Log P: 3.6582415
• 摩尔折射率: 102.3304 cm^3
• 极化性: 39.484512 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.31
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4