N-{[5-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 705711
• 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)CN1CCC(C(N(C)C)C)CC1)C)C
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1ccc(o1)CN(S(=O)(=O)C)C)C)C
• InChI: InChI=1S/C17H31N3O3S/c1-14(18(2)3)15-8-10-20(11-9-15)13-17-7-6-16(23-17)12-19(4)24(5,21)22/h6-7,14-15H,8-13H2,1-5H3
• InChIKey: LCAVJXOJOQGBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-{[5-({4-[1-(dimethylamino)ethyl]-1-piperidinyl}methyl)-2-furyl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.9179735
• LogD (pH = 7.4): -3.4759762
• Log P: 0.46220216
• 摩尔折射率: 97.9719 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
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.88
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6