1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 590953
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: N1=C(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)CCC(=O)N1C
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-20-15(22)8-7-14(19-20)16(23)21-11-9-18(10-12-21,17(24)25)26-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,24,25)
• InChIKey: SZBAZMQBZBVRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5972633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1382824
• LogD (pH = 7.4): -2.584273
• Log P: 0.7597218
• 摩尔折射率: 91.7832 cm^3
• 极化性: 35.399937 Å^3
• 极化表面积: 99.51 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: 6
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.17
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 4