4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 732183
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C22H28N4O3/c1-29-21-7-3-2-6-20(21)24-15-13-23(14-16-24)19-5-4-10-25(17-19)22(27)18-8-11-26(28)12-9-18/h2-3,6-9,11-12,19H,4-5,10,13-17H2,1H3
• InChIKey: HYALKHAQHBMGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 1-(2-methoxyphenyl)-4-[1-(1-oxidoisonicotinoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.850532
• LogD (pH = 7.4): 0.643034
• Log P: 0.8581865
• 摩尔折射率: 114.3273 cm^3
• 极化性: 42.626244 Å^3
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -3.31
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 3