4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 466749
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(N1CCC(Oc2c(nc(cc2)C)C)(C(=O)O)CC1)N1CCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)N1CCCC1)Oc1ccc(nc1C)C
• InChI: InChI=1S/C18H25N3O4/c1-13-5-6-15(14(2)19-13)25-18(16(22)23)7-11-21(12-8-18)17(24)20-9-3-4-10-20/h5-6H,3-4,7-12H2,1-2H3,(H,22,23)
• InChIKey: YXUQOUCVVJELMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(pyrrolidin-1-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6658764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7225674
• LogD (pH = 7.4): -2.7138054
• Log P: -1.6690017
• 摩尔折射率: 91.4051 cm^3
• 极化性: 35.35504 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.57
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3