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

• ChemBase编号: 600266
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)CC1(O)CCNC1
• InChI: InChI=1S/C15H23N5O2/c16-13(21)12-2-1-4-18-14(12)20-8-6-19(7-9-20)11-15(22)3-5-17-10-15/h1-2,4,17,22H,3,5-11H2,(H2,16,21)
• InChIKey: FVIGDFKYULHCCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.557696
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.1917152
• LogD (pH = 7.4): -4.003902
• Log P: -1.0267001
• 摩尔折射率: 85.2446 cm^3
• 极化性: 32.213287 Å^3
• 极化表面积: 94.72 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: 3
• Log P: -1.02
• LOG S: -1.87
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 4