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

• ChemBase编号: 535794
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N2CCC(C#N)CC2)ccc1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H23N3O3S/c1-15-5-11-22(12-6-15)26(24,25)18-4-2-3-17(13-18)19(23)21-9-7-16(14-20)8-10-21/h2-5,13,16H,6-12H2,1H3
• InChIKey: ZIEZBISSYPSYAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3433938
• LogD (pH = 7.4): 1.3433938
• Log P: 1.3433938
• 摩尔折射率: 101.6289 cm^3
• 极化性: 38.700794 Å^3
• 极化表面积: 81.48 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: 1.23
• LOG S: -3.24
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 2