N-(1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 848958
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(NC1CCN(Cc2c3oc4c(c3ccc2)cccc4)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H22N2O3S/c1-25(22,23)20-15-9-11-21(12-10-15)13-14-5-4-7-17-16-6-2-3-8-18(16)24-19(14)17/h2-8,15,20H,9-13H2,1H3
• InChIKey: PSWAXMKBGZCYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(dibenzo[b,d]furan-4-ylmethyl)-4-piperidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.534873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3242207
• LogD (pH = 7.4): 0.41036594
• Log P: 1.6177071
• 摩尔折射率: 98.1961 cm^3
• 极化性: 41.23548 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.45
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3