2-(4-carbamoylpiperidin-1-yl)-2-[6-(piperidin-1-yl)pyridin-3-yl]acetic acid

• ChemBase编号: 783397
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(C(=O)O)c2cnc(N3CCCCC3)cc2)CCC(C(=O)N)CC1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N1CCCCC1)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C18H26N4O3/c19-17(23)13-6-10-22(11-7-13)16(18(24)25)14-4-5-15(20-12-14)21-8-2-1-3-9-21/h4-5,12-13,16H,1-3,6-11H2,(H2,19,23)(H,24,25)
• InChIKey: MAVJYOCVUWTYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carbamoylpiperidin-1-yl)-2-[6-(piperidin-1-yl)pyridin-3-yl]acetic acid
• IUPAC传统名: (4-carbamoylpiperidin-1-yl)[6-(piperidin-1-yl)pyridin-3-yl]acetic acid
• 别名: [4-(aminocarbonyl)piperidin-1-yl](6-piperidin-1-ylpyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1761453
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5814964
• LogD (pH = 7.4): -1.5329398
• Log P: -1.52821
• 摩尔折射率: 95.3619 cm^3
• 极化性: 36.32068 Å^3
• 极化表面积: 99.76 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: 2
• Log P: 0.49
• LOG S: -4.21
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 5