N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-4-sulfamoylbenzamide

• ChemBase编号: 580621
• 分子式: C28H33N3O4S
• 平均质量: 507.64432
• 单一同位素质量: 507.21917755
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(Oc2ccc(CN3CCC(CC3)c3ccccc3)cc2)C)cc1)N
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C28H33N3O4S/c1-21(19-30-28(32)25-9-13-27(14-10-25)36(29,33)34)35-26-11-7-22(8-12-26)20-31-17-15-24(16-18-31)23-5-3-2-4-6-23/h2-14,21,24H,15-20H2,1H3,(H,30,32)(H2,29,33,34)
• InChIKey: HRUWMGSKFOZWOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-4-sulfamoylbenzamide
• IUPAC传统名: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-(2-{4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.995614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7323511
• LogD (pH = 7.4): 2.3306746
• Log P: 3.591628
• 摩尔折射率: 142.4903 cm^3
• 极化性: 55.586212 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.29
• LOG S: -5.55
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 9