N-methyl-N-({5-[(3-phenylpiperidin-1-yl)methyl]furan-2-yl}methyl)methanesulfonamide

• ChemBase编号: 553054
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CC(c2ccccc2)CCC1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)Cc1ccc(o1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C19H26N2O3S/c1-20(25(2,22)23)14-18-10-11-19(24-18)15-21-12-6-9-17(13-21)16-7-4-3-5-8-16/h3-5,7-8,10-11,17H,6,9,12-15H2,1-2H3
• InChIKey: KLVQIILGRGGNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({5-[(3-phenylpiperidin-1-yl)methyl]furan-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-({5-[(3-phenylpiperidin-1-yl)methyl]furan-2-yl}methyl)methanesulfonamide
• 别名: N-methyl-N-({5-[(3-phenylpiperidin-1-yl)methyl]-2-furyl}methyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3294859
• LogD (pH = 7.4): 0.22733483
• Log P: 1.9073632
• 摩尔折射率: 99.9926 cm^3
• 极化性: 39.384613 Å^3
• 极化表面积: 53.76 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.23
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5