5-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 467746
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: [n+]1(c2c(no1)cc(C(=O)N(CC1CN(CCc3c(OC)cccc3)CCC1)C)cc2)[O-]
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1ccc2c(c1)no[n+]2[O-])C
• InChI: InChI=1S/C23H28N4O4/c1-25(23(28)19-9-10-21-20(14-19)24-31-27(21)29)15-17-6-5-12-26(16-17)13-11-18-7-3-4-8-22(18)30-2/h3-4,7-10,14,17H,5-6,11-13,15-16H2,1-2H3
• InChIKey: NKHIOLJBGQWNFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6478859
• LogD (pH = 7.4): 0.10103437
• Log P: 1.6141
• 摩尔折射率: 140.8102 cm^3
• 极化性: 45.69926 Å^3
• 极化表面积: 85.75 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: 7
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.02
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 6