4-[2-methyl-2-(piperidin-1-yl)propyl]-2-(pyridin-3-yl)morpholine

• ChemBase编号: 583010
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(CC(N2CCCCC2)(C)C)CC(c2cnccc2)OCC1
• Canonical SMILES: CC(N1CCCCC1)(CN1CCOC(C1)c1cccnc1)C
• InChI: InChI=1S/C18H29N3O/c1-18(2,21-9-4-3-5-10-21)15-20-11-12-22-17(14-20)16-7-6-8-19-13-16/h6-8,13,17H,3-5,9-12,14-15H2,1-2H3
• InChIKey: LWXOUFIZPKZMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-2-(piperidin-1-yl)propyl]-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-[2-methyl-2-(piperidin-1-yl)propyl]-2-(pyridin-3-yl)morpholine
• 别名: 4-(2-methyl-2-piperidin-1-ylpropyl)-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.351526
• LogD (pH = 7.4): -0.20334074
• Log P: 2.1043992
• 摩尔折射率: 90.4066 cm^3
• 极化性: 35.6638 Å^3
• 极化表面积: 28.6 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: 2.27
• LOG S: -1.04
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4