1-{3-[(3-methoxypiperidin-1-yl)sulfonyl]benzoyl}-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 781854
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N1CC(OC)CCC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: COC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H26N2O4S/c1-15-8-11-20(12-9-15)19(22)16-5-3-7-18(13-16)26(23,24)21-10-4-6-17(14-21)25-2/h3,5,7-8,13,17H,4,6,9-12,14H2,1-2H3
• InChIKey: KLFDHCYVYQEDGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-methoxypiperidin-1-yl)sulfonyl]benzoyl}-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[3-(3-methoxypiperidin-1-ylsulfonyl)benzoyl]-4-methyl-3,6-dihydro-2H-pyridine
• 别名: 1-{3-[(3-methoxypiperidin-1-yl)sulfonyl]benzoyl}-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6309233
• LogD (pH = 7.4): 1.6309234
• Log P: 1.6309234
• 摩尔折射率: 102.5224 cm^3
• 极化性: 39.549458 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.27
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3