3-({3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}sulfonyl)pyridine

• ChemBase编号: 483016
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S(=O)(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C19H24N2O3S/c1-24-18-7-2-5-16(13-18)9-10-17-6-4-12-21(15-17)25(22,23)19-8-3-11-20-14-19/h2-3,5,7-8,11,13-14,17H,4,6,9-10,12,15H2,1H3
• InChIKey: ZSTDBPTUCZILPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}sulfonyl)pyridine
• IUPAC传统名: 3-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-ylsulfonyl}pyridine
• 别名: 3-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}sulfonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8895504
• LogD (pH = 7.4): 2.889565
• Log P: 2.8895652
• 摩尔折射率: 98.2262 cm^3
• 极化性: 38.903217 Å^3
• 极化表面积: 59.5 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: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.33
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4