4-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidine-1-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 817898
• 分子式: C29H31N5O5S
• 平均质量: 561.65194
• 单一同位素质量: 561.20459012
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(Oc3cc(CN(Cc4oc(nn4)c4ccccc4)C)ccc3)CC2)cc1)N
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C29H31N5O5S/c1-33(20-27-31-32-28(39-27)22-7-3-2-4-8-22)19-21-6-5-9-25(18-21)38-24-14-16-34(17-15-24)29(35)23-10-12-26(13-11-23)40(30,36)37/h2-13,18,24H,14-17,19-20H2,1H3,(H2,30,36,37)
• InChIKey: ZLWQIFQBAXPNMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidine-1-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidine-1-carbonyl}benzenesulfonamide
• 别名: 4-({4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-1-piperidinyl}carbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.944375
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.85553956
• LogD (pH = 7.4): 2.1529264
• Log P: 2.2747266
• 摩尔折射率: 163.5814 cm^3
• 极化性: 59.22428 Å^3
• 极化表面积: 131.86 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: 9
• 质子供体: 1
• Log P: 0.85
• LOG S: -5.21
• 极化表面积: 131.86 Å^2
• 可自由旋转的化学键: 9