2-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 570655
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(CC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H29N5O2/c1-18(2,23-10-12-25-13-11-23)14-21-6-8-22(9-7-21)17-15(16(19)24)4-3-5-20-17/h3-5H,6-14H2,1-2H3,(H2,19,24)
• InChIKey: OCDQHTQZDQKEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-[4-(2-methyl-2-morpholin-4-ylpropyl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1367185
• LogD (pH = 7.4): -0.31555548
• Log P: 0.6531304
• 摩尔折射率: 99.9223 cm^3
• 极化性: 37.796986 Å^3
• 极化表面积: 74.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.32
• 极化表面积: 74.93 Å^2
• 可自由旋转的化学键: 5