1-[(2,4-dimethylphenyl)methyl]-4-[5-(methanesulfonylmethyl)pyridin-2-yl]piperazine

• ChemBase编号: 386081
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: S(=O)(=O)(Cc1cnc(N2CCN(Cc3c(cc(cc3)C)C)CC2)cc1)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCN(CC1)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C20H27N3O2S/c1-16-4-6-19(17(2)12-16)14-22-8-10-23(11-9-22)20-7-5-18(13-21-20)15-26(3,24)25/h4-7,12-13H,8-11,14-15H2,1-3H3
• InChIKey: CGBWMEFUQDUQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethylphenyl)methyl]-4-[5-(methanesulfonylmethyl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-[(2,4-dimethylphenyl)methyl]-4-[5-(methanesulfonylmethyl)pyridin-2-yl]piperazine
• 别名: 1-(2,4-dimethylbenzyl)-4-{5-[(methylsulfonyl)methyl]pyridin-2-yl}piperazine

理论计算性质

JChem

• Acid pKa: 18.47723
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4232335
• LogD (pH = 7.4): 2.5896256
• Log P: 2.658955
• 摩尔折射率: 108.3929 cm^3
• 极化性: 41.545887 Å^3
• 极化表面积: 53.51 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.15
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5