2-(2-ethoxypyridin-3-yl)-2-[4-(piperidin-1-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 730307
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(N2CCC(N3CCCCC3)CC2)C(=O)O)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(C(=O)O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C19H29N3O3/c1-2-25-18-16(7-6-10-20-18)17(19(23)24)22-13-8-15(9-14-22)21-11-4-3-5-12-21/h6-7,10,15,17H,2-5,8-9,11-14H2,1H3,(H,23,24)
• InChIKey: BUGHCAHQSGLPEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4800584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8076372
• LogD (pH = 7.4): -0.73816943
• Log P: -0.69263756
• 摩尔折射率: 97.3921 cm^3
• 极化性: 37.996277 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.23
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6