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

• ChemBase编号: 461073
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(C(=O)CN2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1cccnc1C)C(=O)O)CN1CCCC1
• InChI: InChI=1S/C18H25N3O4/c1-14-15(5-4-8-19-14)25-18(17(23)24)6-11-21(12-7-18)16(22)13-20-9-2-3-10-20/h4-5,8H,2-3,6-7,9-13H2,1H3,(H,23,24)
• InChIKey: REPNWCKYRORNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-1-(pyrrolidin-1-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.158686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0902193
• LogD (pH = 7.4): -2.8010247
• Log P: -2.771654
• 摩尔折射率: 91.7725 cm^3
• 极化性: 35.80518 Å^3
• 极化表面积: 82.97 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: 1
• Log P: 1.47
• LOG S: -2.99
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5