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

• ChemBase编号: 472973
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N2CCC(CC2)OC)ccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H26N2O4S/c1-15-6-12-21(13-7-15)26(23,24)18-5-3-4-16(14-18)19(22)20-10-8-17(25-2)9-11-20/h3-6,14,17H,7-13H2,1-2H3
• InChIKey: TZUKVDDERDYLHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxypiperidine-1-carbonyl)benzenesulfonyl]-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[3-(4-methoxypiperidine-1-carbonyl)benzenesulfonyl]-4-methyl-3,6-dihydro-2H-pyridine
• 别名: 1-({3-[(4-methoxypiperidin-1-yl)carbonyl]phenyl}sulfonyl)-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): 1.1735203
• LogD (pH = 7.4): 1.1735204
• Log P: 1.1735204
• 摩尔折射率: 102.7432 cm^3
• 极化性: 39.549477 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: 1.59
• LOG S: -3.32
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3