4-{[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidin-4-yl]methyl}morpholine

• ChemBase编号: 404400
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C19H30N4O/c1-15-13-18(17-3-2-4-17)21-19(20-15)23-7-5-16(6-8-23)14-22-9-11-24-12-10-22/h13,16-17H,2-12,14H2,1H3
• InChIKey: PAMRNSKVOFBECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidin-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidin-4-yl]methyl}morpholine
• 别名: 4-{[1-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-4-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07756379
• LogD (pH = 7.4): 1.8843583
• Log P: 2.592577
• 摩尔折射率: 97.6237 cm^3
• 极化性: 37.176067 Å^3
• 极化表面积: 41.49 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: 3.14
• LOG S: -3.28
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4