(2R)-2-methyl-1-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzoyl}piperazine

• ChemBase编号: 416972
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N2[C@@H](CNCC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N1CCNC[C@H]1C
• InChI: InChI=1S/C18H25N3O3S/c1-14-6-9-20(10-7-14)25(23,24)17-5-3-4-16(12-17)18(22)21-11-8-19-13-15(21)2/h3-6,12,15,19H,7-11,13H2,1-2H3/t15-/m1/s1
• InChIKey: NIJZVLOCBIIASR-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-1-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]benzoyl}piperazine
• IUPAC传统名: (2R)-2-methyl-1-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzoyl]piperazine
• 别名: (2R)-2-methyl-1-{3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]benzoyl}piperazine

理论计算性质

Provided by Chembridge

• LOG S: -2.98
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.32

JChem

• 摩尔折射率: 99.4419 cm^3
• 极化性: 38.52829 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.290505
• LogD (pH = 7.4): 0.43880218
• Log P: 1.092981