2-(4-{3-[(2-methoxyethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase编号: 373058
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: c1(c(C(=O)O)cccn1)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncccc1C(=O)O
• InChI: InChI=1S/C20H30N4O4/c1-28-13-9-22-19(25)15-4-3-10-24(14-15)16-6-11-23(12-7-16)18-17(20(26)27)5-2-8-21-18/h2,5,8,15-16H,3-4,6-7,9-14H2,1H3,(H,22,25)(H,26,27)
• InChIKey: YFLGGFMRQCWDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(2-methoxyethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-(4-{3-[(2-methoxyethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• 别名: 2-(3-{[(2-methoxyethyl)amino]carbonyl}-1,4'-bipiperidin-1'-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.3504906
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7824976
• LogD (pH = 7.4): -2.0207345
• Log P: -2.0029442
• 摩尔折射率: 107.3408 cm^3
• 极化性: 40.690937 Å^3
• 极化表面积: 95.0 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: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.43
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 7