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

• ChemBase编号: 458447
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N1CC(CN2CCOCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c1-26-18-6-4-17(5-7-18)19-13-21-23-20(22-19)25-8-2-3-16(15-25)14-24-9-11-27-12-10-24/h4-7,13,16H,2-3,8-12,14-15H2,1H3
• InChIKey: MMLWAKSKVKRJGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.24888396
• LogD (pH = 7.4): 1.7909634
• Log P: 2.0426629
• 摩尔折射率: 107.4324 cm^3
• 极化性: 41.440853 Å^3
• 极化表面积: 63.61 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.04
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 4