3-{[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methyl}benzoic acid

• ChemBase编号: 663808
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(c2nnc(cc2)C)CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O2/c1-13-5-6-17(20-19-13)21-9-7-14(8-10-21)11-15-3-2-4-16(12-15)18(22)23/h2-6,12,14H,7-11H2,1H3,(H,22,23)
• InChIKey: UXRXPGQYFQYSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methyl}benzoic acid
• 别名: 3-{[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.905813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5109977
• LogD (pH = 7.4): -0.13238695
• Log P: 2.1692126
• 摩尔折射率: 91.7408 cm^3
• 极化性: 33.609917 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.06
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4