4-(4-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)morpholine

• ChemBase编号: 769852
• 分子式: C26H27ClN4O2
• 平均质量: 462.97118
• 单一同位素质量: 462.1822538
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)CC(c2c(c3c(Cl)cccc3)cncn2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CCCC(C1)c1ncncc1c1ccccc1Cl
• InChI: InChI=1S/C26H27ClN4O2/c27-24-6-2-1-5-22(24)23-16-28-18-29-25(23)20-4-3-11-31(17-20)26(32)19-7-9-21(10-8-19)30-12-14-33-15-13-30/h1-2,5-10,16,18,20H,3-4,11-15,17H2
• InChIKey: OLLMZYOUVWEZFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)morpholine
• IUPAC传统名: 4-(4-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)morpholine
• 别名: 4-[4-({3-[5-(2-chlorophenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0455093
• LogD (pH = 7.4): 4.045521
• Log P: 4.0455213
• 摩尔折射率: 131.2719 cm^3
• 极化性: 50.733418 Å^3
• 极化表面积: 58.56 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: 3.09
• LOG S: -5.3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4