5-{4-[1-(N-methyl-1-thiophen-2-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 419458
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CCC(C(N(C(=O)c3sccc3)C)Cc3ccccc3)CC1)cc2)[O-]
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)no[n+]2[O-])Cc1ccccc1
• InChI: InChI=1S/C26H26N4O4S/c1-28(26(32)24-8-5-15-35-24)23(16-18-6-3-2-4-7-18)19-11-13-29(14-12-19)25(31)20-9-10-22-21(17-20)27-34-30(22)33/h2-10,15,17,19,23H,11-14,16H2,1H3
• InChIKey: PJYRIBSPTGRWHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(N-methyl-1-thiophen-2-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-{4-[1-(N-methyl-1-thiophen-2-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-methyl-N-(1-{1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7489998
• LogD (pH = 7.4): 2.749
• Log P: 2.749
• 摩尔折射率: 155.9476 cm^3
• 极化性: 51.003784 Å^3
• 极化表面积: 93.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.88
• 极化表面积: 93.59 Å^2
• 可自由旋转的化学键: 6