1-(1-carbamoylcyclopropanecarbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 787315
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: C1(C(=O)N2CCC(C(=O)O)(Oc3c(nccc3)C)CC2)(CC1)C(=O)N
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1(CC1)C(=O)N)Oc1cccnc1C
• InChI: InChI=1S/C17H21N3O5/c1-11-12(3-2-8-19-11)25-17(15(23)24)6-9-20(10-7-17)14(22)16(4-5-16)13(18)21/h2-3,8H,4-7,9-10H2,1H3,(H2,18,21)(H,23,24)
• InChIKey: XWEBQYUMBOZIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-carbamoylcyclopropanecarbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-carbamoylcyclopropanecarbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-{[1-(aminocarbonyl)cyclopropyl]carbonyl}-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4229894
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3816147
• LogD (pH = 7.4): -3.7034485
• Log P: -2.237841
• 摩尔折射率: 86.2421 cm^3
• 极化性: 33.727577 Å^3
• 极化表面积: 122.82 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: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.46
• 极化表面积: 122.82 Å^2
• 可自由旋转的化学键: 5