5-(2-methylphenyl)-3-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 481197
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CC(CN2CCOCC2)CCC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C20H27N5O/c1-16-5-2-3-7-18(16)19-13-21-23-20(22-19)25-8-4-6-17(15-25)14-24-9-11-26-12-10-24/h2-3,5,7,13,17H,4,6,8-12,14-15H2,1H3
• InChIKey: GCTVXJKBIXUGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-3-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(2-methylphenyl)-3-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-(2-methylphenyl)-3-[3-(4-morpholinylmethyl)-1-piperidinyl]-1,2,4-triazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.79
• 极化表面积: 54.38 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.92021763
• LogD (pH = 7.4): 2.4621587
• Log P: 2.7137556
• 摩尔折射率: 106.0104 cm^3
• 极化性: 40.70065 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4