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

• ChemBase编号: 496663
• 分子式: C24H28N2O3S
• 平均质量: 424.55572
• 单一同位素质量: 424.18206377
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(c3occc3)cccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C24H28N2O3S/c27-30(28,19-20-8-2-1-3-9-20)25-16-21-10-6-14-26(17-21)18-22-11-4-5-12-23(22)24-13-7-15-29-24/h1-5,7-9,11-13,15,21,25H,6,10,14,16-19H2
• InChIKey: VLXFPBKFDJXSQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.62023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.751755
• LogD (pH = 7.4): 2.518169
• Log P: 3.5259976
• 摩尔折射率: 120.01 cm^3
• 极化性: 48.5875 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.67
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7