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

• ChemBase编号: 462172
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C22H30N4O/c1-18-6-2-3-8-21(18)22-23-14-19(15-24-22)16-26-9-5-4-7-20(26)17-25-10-12-27-13-11-25/h2-3,6,8,14-15,20H,4-5,7,9-13,16-17H2,1H3
• InChIKey: LDIZCJTWMJLXKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3817382
• LogD (pH = 7.4): 2.1667516
• Log P: 3.394149
• 摩尔折射率: 120.6231 cm^3
• 极化性: 43.148014 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: 2.71
• LOG S: -3.18
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5