1-(3,5-dimethylphenyl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 606962
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC1CCN(c2cc(cc(c2)C)C)CC1)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCC(CC1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C19H31N3O3S/c1-15-10-16(2)12-18(11-15)21-6-4-17(5-7-21)20-13-19-14-22(8-9-25-19)26(3,23)24/h10-12,17,19-20H,4-9,13-14H2,1-3H3
• InChIKey: BEENUGRATXMSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(3,5-dimethylphenyl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]piperidin-4-amine
• 别名: 1-(3,5-dimethylphenyl)-N-{[4-(methylsulfonyl)morpholin-2-yl]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): -1.8890245
• LogD (pH = 7.4): -0.88046706
• Log P: 1.333735
• 摩尔折射率: 105.3614 cm^3
• 极化性: 41.333107 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4