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

• ChemBase编号: 679505
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(c(C(=O)O)cccn1)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1ncccc1C(=O)O
• InChI: InChI=1S/C21H30N4O4/c26-20(24-11-13-29-14-12-24)16-3-2-8-25(15-16)17-5-9-23(10-6-17)19-18(21(27)28)4-1-7-22-19/h1,4,7,16-17H,2-3,5-6,8-15H2,(H,27,28)
• InChIKey: WYUNUWORMZSGOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.354948
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7372262
• LogD (pH = 7.4): -1.9691784
• Log P: -1.9513116
• 摩尔折射率: 110.2685 cm^3
• 极化性: 41.80677 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.71
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 4