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

• ChemBase编号: 646653
• 分子式: C17H33N3O3S
• 平均质量: 359.52722
• 单一同位素质量: 359.22426293
• SMILES: S(=O)(=O)(N1CCC(NCC2(N3CCOCC3)CCCCC2)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C17H33N3O3S/c1-24(21,22)20-9-5-16(6-10-20)18-15-17(7-3-2-4-8-17)19-11-13-23-14-12-19/h16,18H,2-15H2,1H3
• InChIKey: BGVFXSXZDRHMKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5603313
• LogD (pH = 7.4): -2.7532883
• Log P: 0.07904412
• 摩尔折射率: 96.0141 cm^3
• 极化性: 38.92334 Å^3
• 极化表面积: 61.88 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4