2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2-(6-methoxypyridin-3-yl)acetic acid

• ChemBase编号: 478388
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(C(=O)O)c2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)C(N1CCC(CC1)(C(=O)N)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-27-15-6-5-14(13-21-15)16(17(24)25)22-11-7-19(8-12-22,18(20)26)23-9-3-2-4-10-23/h5-6,13,16H,2-4,7-12H2,1H3,(H2,20,26)(H,24,25)
• InChIKey: HYYILTFJAWSNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2-(6-methoxypyridin-3-yl)acetic acid
• IUPAC传统名: [4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl](6-methoxypyridin-3-yl)acetic acid
• 别名: [4'-(aminocarbonyl)-1,4'-bipiperidin-1'-yl](6-methoxypyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3667061
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.108584
• LogD (pH = 7.4): -2.1821902
• Log P: -2.1759088
• 摩尔折射率: 100.5901 cm^3
• 极化性: 39.23926 Å^3
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.07
• LOG S: -4.93
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 6