N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-1-phenylmethanesulfonamide

• ChemBase编号: 755044
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: S(=O)(=O)(NCC1CN(Cc2oc(cc2)COC)CCC1)Cc1ccccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H28N2O4S/c1-25-15-20-10-9-19(26-20)14-22-11-5-8-18(13-22)12-21-27(23,24)16-17-6-3-2-4-7-17/h2-4,6-7,9-10,18,21H,5,8,11-16H2,1H3
• InChIKey: FBYGNVRTBGDJGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.614766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40933248
• LogD (pH = 7.4): 1.2635373
• Log P: 1.67455
• 摩尔折射率: 106.3184 cm^3
• 极化性: 42.000553 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.15
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7