1-{6-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 456413
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(N2CC(c3ccc(cc3)Cl)OCC2)cc(N2CCC(CC2)O)ncn1
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c20-15-3-1-14(2-4-15)17-12-24(9-10-26-17)19-11-18(21-13-22-19)23-7-5-16(25)6-8-23/h1-4,11,13,16-17,25H,5-10,12H2
• InChIKey: XCTWVXWSSHMDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[2-(4-chlorophenyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[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): 1.6569667
• LogD (pH = 7.4): 2.833871
• Log P: 2.9425821
• 摩尔折射率: 104.0929 cm^3
• 极化性: 38.716095 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: 2.32
• LOG S: -3.91
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3