N-[(5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 397990
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CC(N(CC1)C(C)C)CC)C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H31N3O3S/c1-6-15-11-19(9-10-20(15)14(2)3)13-17-8-7-16(23-17)12-18(4)24(5,21)22/h7-8,14-15H,6,9-13H2,1-5H3
• InChIKey: WNZUDAUYAFQESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-({5-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]furan-2-yl}methyl)-N-methylmethanesulfonamide
• 别名: N-({5-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-2-furyl}methyl)-N-methylmethanesulfonamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.97
• 极化表面积: 57.0 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0214531
• LogD (pH = 7.4): -0.37645814
• Log P: 1.1178203
• 摩尔折射率: 97.4443 cm^3
• 极化性: 38.769154 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6