3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 583685
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)NCCN2CCCC2)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C19H27N3O3S/c1-16-7-12-22(13-8-16)26(24,25)18-6-4-5-17(15-18)19(23)20-9-14-21-10-2-3-11-21/h4-7,15H,2-3,8-14H2,1H3,(H,20,23)
• InChIKey: KJWGTZDFRSUUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.993515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2429106
• LogD (pH = 7.4): 0.5311037
• Log P: 1.4131002
• 摩尔折射率: 104.9311 cm^3
• 极化性: 40.36627 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.14
• LOG S: -3.78
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5