1-[4-(cyclopropylcarbamoyl)pyridin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 383308
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C1(C(=O)O)(CN(c2cc(C(=O)NC3CC3)ccn2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1nccc(c1)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-25-10-7-18(17(23)24)6-2-9-21(12-18)15-11-13(5-8-19-15)16(22)20-14-3-4-14/h5,8,11,14H,2-4,6-7,9-10,12H2,1H3,(H,20,22)(H,23,24)
• InChIKey: OBVMQFBJLJPULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylcarbamoyl)pyridin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(cyclopropylcarbamoyl)pyridin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-{4-[(cyclopropylamino)carbonyl]-2-pyridinyl}-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7861557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22424361
• LogD (pH = 7.4): -1.7766923
• Log P: 0.39509767
• 摩尔折射率: 93.8393 cm^3
• 极化性: 35.31099 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.67
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7