[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl](pentan-3-yl)amine

• ChemBase编号: 790494
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: N1(C(CNC(CC)CC)c2cnccc2)CCOCC1
• Canonical SMILES: CCC(NCC(c1cccnc1)N1CCOCC1)CC
• InChI: InChI=1S/C16H27N3O/c1-3-15(4-2)18-13-16(14-6-5-7-17-12-14)19-8-10-20-11-9-19/h5-7,12,15-16,18H,3-4,8-11,13H2,1-2H3
• InChIKey: OYYUEBHWKBWLLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl](pentan-3-yl)amine
• IUPAC传统名: [2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl](pentan-3-yl)amine
• 别名: (1-ethylpropyl)(2-morpholin-4-yl-2-pyridin-3-ylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2327484
• LogD (pH = 7.4): -0.48064712
• Log P: 1.9922612
• 摩尔折射率: 82.1283 cm^3
• 极化性: 32.7107 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -0.46
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7