N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 694659
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(N2CCC(NCC3(N4CCOCC4)CCCCC3)CC2)ncccn1
• Canonical SMILES: C1CCC(CC1)(CNC1CCN(CC1)c1ncccn1)N1CCOCC1
• InChI: InChI=1S/C20H33N5O/c1-2-7-20(8-3-1,25-13-15-26-16-14-25)17-23-18-5-11-24(12-6-18)19-21-9-4-10-22-19/h4,9-10,18,23H,1-3,5-8,11-17H2
• InChIKey: UQVXUVOHRPXFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[(1-morpholin-4-ylcyclohexyl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6371014
• LogD (pH = 7.4): -0.7991022
• Log P: 2.003507
• 摩尔折射率: 105.2507 cm^3
• 极化性: 40.70238 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 2.37
• LOG S: -2.84
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5