2-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-methylformamido]-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 386912
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N(C(=O)C1CCN(C(=O)C2CCC2)CC1)(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: O=C(N(C(c1cccnc1)C(=O)O)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H25N3O4/c1-21(16(19(25)26)15-6-3-9-20-12-15)17(23)14-7-10-22(11-8-14)18(24)13-4-2-5-13/h3,6,9,12-14,16H,2,4-5,7-8,10-11H2,1H3,(H,25,26)
• InChIKey: PDQMESQPZNQQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-methylformamido]-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: [1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-methylformamido](pyridin-3-yl)acetic acid
• 别名: [{[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}(methyl)amino](3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3309085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2050953
• LogD (pH = 7.4): -2.7037694
• Log P: -0.49944785
• 摩尔折射率: 94.5426 cm^3
• 极化性: 36.731827 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.91
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5