4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 750867
• 分子式: C16H26N2O4S
• 平均质量: 342.45364
• 单一同位素质量: 342.16132832
• SMILES: S(=O)(=O)(N1CCC(Cc2cc(OC)ccc2)(CC1)CO)N(C)C
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)N(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C16H26N2O4S/c1-17(2)23(20,21)18-9-7-16(13-19,8-10-18)12-14-5-4-6-15(11-14)22-3/h4-6,11,19H,7-10,12-13H2,1-3H3
• InChIKey: RFDYJVIIHSGQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-(hydroxymethyl)-4-(3-methoxybenzyl)-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 15.094823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48076156
• LogD (pH = 7.4): 0.48076287
• Log P: 0.4807629
• 摩尔折射率: 90.528 cm^3
• 极化性: 36.09271 Å^3
• 极化表面积: 70.08 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -3.19
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3