N-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 653985
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(NCC(=O)N1CC(CCc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-23-16-7-3-5-14(11-16)8-9-15-6-4-10-19(13-15)17(20)12-18-24(2,21)22/h3,5,7,11,15,18H,4,6,8-10,12-13H2,1-2H3
• InChIKey: URGMGFTXRUWXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC传统名: N-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-(2-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.971208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88741535
• LogD (pH = 7.4): 0.8863972
• Log P: 0.88742834
• 摩尔折射率: 93.0376 cm^3
• 极化性: 37.0054 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.57
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6