4-(2-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 827005
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(nc(cc(n1)C)C)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Cc1cc(C)nc(n1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C18H30N4O/c1-15-13-16(2)20-18(19-15)14-22-7-4-3-5-17(22)6-8-21-9-11-23-12-10-21/h13,17H,3-12,14H2,1-2H3
• InChIKey: PDHJKUMHOHKTGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0167254
• LogD (pH = 7.4): 0.9627266
• Log P: 1.4838965
• 摩尔折射率: 93.7299 cm^3
• 极化性: 36.451412 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.07
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5