3-[2-(3-methoxyphenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 729722
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S(=O)(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)N(C)C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H26N2O3S/c1-17(2)22(19,20)18-11-5-7-15(13-18)10-9-14-6-4-8-16(12-14)21-3/h4,6,8,12,15H,5,7,9-11,13H2,1-3H3
• InChIKey: LJJSFURFOLIKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 3-[2-(3-methoxyphenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.984008
• LogD (pH = 7.4): 1.9840093
• Log P: 1.9840094
• 摩尔折射率: 88.8022 cm^3
• 极化性: 35.454136 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3