4-(3-methylphenoxy)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

• ChemBase编号: 781036
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(Oc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-13-4-3-5-15(12-13)24-18(17(22)23)8-10-21(11-9-18)16-7-6-14(2)19-20-16/h3-7,12H,8-11H2,1-2H3,(H,22,23)
• InChIKey: PSSGKMFWLBONCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-methylphenoxy)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• 别名: 4-(3-methylphenoxy)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4030352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42575055
• LogD (pH = 7.4): -0.90361595
• Log P: 1.2926259
• 摩尔折射率: 92.2478 cm^3
• 极化性: 34.331253 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 2.16
• LOG S: -3.04
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4