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

• ChemBase编号: 715723
• 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#N)CCC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: N#CC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H23N3O3S/c1-15-7-10-21(11-8-15)19(23)17-5-2-6-18(12-17)26(24,25)22-9-3-4-16(13-20)14-22/h2,5-7,12,16H,3-4,8-11,14H2,1H3
• InChIKey: ZOOSFYQRISUVOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4993012
• LogD (pH = 7.4): 1.4993013
• Log P: 1.4993013
• 摩尔折射率: 101.4749 cm^3
• 极化性: 38.70078 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: 1.38
• LOG S: -3.37
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 2