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

• ChemBase编号: 459981
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: C(=O)(C1CN(C2CCN(c3cc(C(=O)N)ccn3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H31N5O3/c22-20(27)16-3-6-23-19(14-16)24-8-4-18(5-9-24)26-7-1-2-17(15-26)21(28)25-10-12-29-13-11-25/h3,6,14,17-18H,1-2,4-5,7-13,15H2,(H2,22,27)
• InChIKey: VGUWFTCVHVEDMY-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-4-carboxamide
• IUPAC传统名: 2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: 2-[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.856268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4379663
• LogD (pH = 7.4): -2.107063
• Log P: -0.01355163
• 摩尔折射率: 112.0907 cm^3
• 极化性: 42.298134 Å^3
• 极化表面积: 92.0 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.58
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 4