5-oxo-N-[2-(piperidin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 379038
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1CCCCC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCN1CCCCC1
• InChI: InChI=1S/C18H26N4O2/c23-17-12-16(14-22(17)13-15-4-6-19-7-5-15)18(24)20-8-11-21-9-2-1-3-10-21/h4-7,16H,1-3,8-14H2,(H,20,24)
• InChIKey: VMWXXLUGXKIONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[2-(piperidin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[2-(piperidin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[2-(1-piperidinyl)ethyl]-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.508547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0164313
• LogD (pH = 7.4): -1.1369604
• Log P: -0.18473646
• 摩尔折射率: 92.5762 cm^3
• 极化性: 35.857082 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -1.24
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6