1-cyclopentyl-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 414072
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(CC(C(=O)NCCN2C(=O)CCCC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCN1CCCCC1=O
• InChI: InChI=1S/C18H29N3O3/c22-16-7-3-4-11-20(16)12-10-19-18(24)14-8-9-17(23)21(13-14)15-5-1-2-6-15/h14-15H,1-13H2,(H,19,24)
• InChIKey: UYVOAOLRTBVKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-[2-(2-oxo-1-piperidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.74487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15583283
• LogD (pH = 7.4): 0.1558332
• Log P: 0.15583321
• 摩尔折射率: 90.7602 cm^3
• 极化性: 35.35498 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.16
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5