dimethyl[2-(2-{1-[(3-methylphenyl)methanesulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 453526
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CCN(C)C)CCC1)Cc1cc(ccc1)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)S(=O)(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C20H30N4O2S/c1-17-6-4-7-18(14-17)16-27(25,26)24-10-5-8-19(15-24)20-21-9-11-23(20)13-12-22(2)3/h4,6-7,9,11,14,19H,5,8,10,12-13,15-16H2,1-3H3
• InChIKey: QPUOUUXVSBHFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[(3-methylphenyl)methanesulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{1-[(3-methylphenyl)methanesulfonyl]piperidin-3-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(2-{1-[(3-methylbenzyl)sulfonyl]-3-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5097672
• LogD (pH = 7.4): 0.44545278
• Log P: 1.9747113
• 摩尔折射率: 109.5914 cm^3
• 极化性: 42.938343 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: 2.41
• LOG S: -3.1
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6