2-phenyl-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}morpholine

• ChemBase编号: 724081
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(ncc(CN2CC(OCC2)c2ccccc2)cn1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1ncc(cn1)CN1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-3-7-18(8-4-1)19-16-23(11-12-25-19)15-17-13-21-20(22-14-17)24-9-5-2-6-10-24/h1,3-4,7-8,13-14,19H,2,5-6,9-12,15-16H2
• InChIKey: LFTTVSFZUSATCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}morpholine
• IUPAC传统名: 2-phenyl-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}morpholine
• 别名: 2-phenyl-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2518
• LogD (pH = 7.4): 3.1535184
• Log P: 3.194068
• 摩尔折射率: 101.1389 cm^3
• 极化性: 38.4443 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: 3.03
• LOG S: -3.25
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4