N-(2-{[1-(2,3-dimethylphenyl)piperidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase编号: 449238
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: S(=O)(=O)(N(CCNC1CCN(c2c(c(ccc2)C)C)CC1)C)C
• Canonical SMILES: Cc1cccc(c1C)N1CCC(CC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H29N3O2S/c1-14-6-5-7-17(15(14)2)20-11-8-16(9-12-20)18-10-13-19(3)23(4,21)22/h5-7,16,18H,8-13H2,1-4H3
• InChIKey: GXIOMTRNUNIIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[1-(2,3-dimethylphenyl)piperidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{[1-(2,3-dimethylphenyl)piperidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{[1-(2,3-dimethylphenyl)piperidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6304508
• LogD (pH = 7.4): -0.21949437
• Log P: 1.4924684
• 摩尔折射率: 96.6167 cm^3
• 极化性: 37.677555 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5