2-(6-methoxypyridin-3-yl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 671169
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(C(=O)O)c2cnc(cc2)OC)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: COc1ccc(cn1)C(N1CCN(CC1)C1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-20-7-5-15(6-8-20)21-9-11-22(12-10-21)17(18(23)24)14-3-4-16(25-2)19-13-14/h3-4,13,15,17H,5-12H2,1-2H3,(H,23,24)
• InChIKey: YQSVJHGNNQZVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxypyridin-3-yl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (6-methoxypyridin-3-yl)[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
• 别名: (6-methoxypyridin-3-yl)[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.617398
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1029224
• LogD (pH = 7.4): -2.092425
• Log P: -2.070165
• 摩尔折射率: 96.5516 cm^3
• 极化性: 37.685722 Å^3
• 极化表面积: 69.14 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: 7
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.5
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5