[1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol

• ChemBase编号: 384755
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(nc(c(cn1)C)CC)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1ncc(c(n1)CC)C
• InChI: InChI=1S/C16H27N3O2/c1-4-14-13(2)10-17-15(18-14)19-8-5-6-16(11-19,12-20)7-9-21-3/h10,20H,4-9,11-12H2,1-3H3
• InChIKey: KTHCTGSCORSUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• 别名: [1-(4-ethyl-5-methyl-2-pyrimidinyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1367848
• LogD (pH = 7.4): 2.1453674
• Log P: 2.145478
• 摩尔折射率: 85.4238 cm^3
• 极化性: 32.208153 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.35
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6