N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-(pyridine-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 329402
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(N1CCC(C(=O)NCC2(CCNC2)O)CC1)c1ncccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccccn1)NCC1(O)CNCC1
• InChI: InChI=1S/C17H24N4O3/c22-15(20-12-17(24)6-8-18-11-17)13-4-9-21(10-5-13)16(23)14-3-1-2-7-19-14/h1-3,7,13,18,24H,4-6,8-12H2,(H,20,22)
• InChIKey: YUSGGQGEDDDVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-(pyridine-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-(pyridine-2-carbonyl)piperidine-4-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-1-(2-pyridinylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.977284
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.486622
• LogD (pH = 7.4): -4.07966
• Log P: -1.2532746
• 摩尔折射率: 88.9746 cm^3
• 极化性: 34.45951 Å^3
• 极化表面积: 94.56 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: -2.23
• LOG S: -1.03
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4