1-(2-methoxy-5-methylbenzenesulfonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 669744
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC(C1)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C22H30N2O3S/c1-18-11-12-21(27-3)22(16-18)28(25,26)24-14-7-10-20(17-24)23(2)15-13-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,20H,7,10,13-15,17H2,1-3H3
• InChIKey: ZYMIMCMUMXGBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-methylbenzenesulfonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-(2-methoxy-5-methylbenzenesulfonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-[(2-methoxy-5-methylphenyl)sulfonyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.255257
• LogD (pH = 7.4): 3.0293286
• Log P: 3.879722
• 摩尔折射率: 114.1116 cm^3
• 极化性: 44.930264 Å^3
• 极化表面积: 49.85 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: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5