{1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]piperidin-4-yl}methanol

• ChemBase编号: 482897
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N1CCC(CC1)CO)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: OCC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H26N2O4S/c1-15-5-9-20(10-6-15)19(23)17-3-2-4-18(13-17)26(24,25)21-11-7-16(14-22)8-12-21/h2-5,13,16,22H,6-12,14H2,1H3
• InChIKey: QODDSMRFLLIASD-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]piperidin-4-yl}methanol
• IUPAC传统名: {1-[3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonyl]piperidin-4-yl}methanol
• 别名: [1-({3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]phenyl}sulfonyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.467058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99099463
• LogD (pH = 7.4): 0.9909947
• Log P: 0.9909947
• 摩尔折射率: 102.81 cm^3
• 极化性: 39.47871 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.25
• LOG S: -3.03
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3