1-{2-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 535079
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1c(N2CC(c3ccc(cc3)Cl)OCC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c20-15-3-1-14(2-4-15)17-13-24(11-12-26-17)19-21-8-5-18(22-19)23-9-6-16(25)7-10-23/h1-5,8,16-17,25H,6-7,9-13H2
• InChIKey: XODLJJTXTSKADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{2-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8910648
• LogD (pH = 7.4): 2.9188008
• Log P: 3.0269108
• 摩尔折射率: 103.7254 cm^3
• 极化性: 38.72026 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.67
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3