4-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)piperazine-1-sulfonamide

• ChemBase编号: 659657
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: S(=O)(=O)(N1CCN(CC1)C)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(S(=O)(=O)N1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C19H32N4O2S/c1-20-11-9-19(10-12-20)23(13-8-18-6-4-3-5-7-18)26(24,25)22-16-14-21(2)15-17-22/h3-7,19H,8-17H2,1-2H3
• InChIKey: LZBQVZOZVXFXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)piperazine-1-sulfonamide
• IUPAC传统名: 4-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)piperazine-1-sulfonamide
• 别名: 4-methyl-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1-piperazinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.260759
• LogD (pH = 7.4): 0.19402653
• Log P: 0.79046035
• 摩尔折射率: 107.2972 cm^3
• 极化性: 42.622314 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.02
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4