1-methyl-4-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]piperazine

• ChemBase编号: 747880
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C18H25N3O3S/c1-15-6-8-20(9-7-15)18(22)16-4-3-5-17(14-16)25(23,24)21-12-10-19(2)11-13-21/h3-6,14H,7-13H2,1-2H3
• InChIKey: AOOSGZHEGBFFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]piperazine
• IUPAC传统名: 1-methyl-4-[3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonyl]piperazine
• 别名: 1-methyl-4-({3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]phenyl}sulfonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4704493
• LogD (pH = 7.4): 1.0439646
• Log P: 1.059454
• 摩尔折射率: 100.3178 cm^3
• 极化性: 38.528316 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.11
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2