dimethyl({2-[2-(1-phenylmethanesulfonylpiperidin-4-yl)-1H-imidazol-1-yl]ethyl})amine

• ChemBase编号: 593179
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)S(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H28N4O2S/c1-21(2)14-15-22-13-10-20-19(22)18-8-11-23(12-9-18)26(24,25)16-17-6-4-3-5-7-17/h3-7,10,13,18H,8-9,11-12,14-16H2,1-2H3
• InChIKey: NDGNGHDXIXHZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[2-(1-phenylmethanesulfonylpiperidin-4-yl)-1H-imidazol-1-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[2-(1-phenylmethanesulfonylpiperidin-4-yl)imidazol-1-yl]ethyl})amine
• 别名: (2-{2-[1-(benzylsulfonyl)-4-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1907434
• LogD (pH = 7.4): -0.22581756
• Log P: 1.3053824
• 摩尔折射率: 104.7042 cm^3
• 极化性: 41.17489 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.56
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6