1-(furan-2-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 720742
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C1(=O)N(CCNC(=O)C2CCN(Cc3occc3)CC2)CCN1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCN1CCNC1=O
• InChI: InChI=1S/C16H24N4O3/c21-15(17-5-9-20-10-6-18-16(20)22)13-3-7-19(8-4-13)12-14-2-1-11-23-14/h1-2,11,13H,3-10,12H2,(H,17,21)(H,18,22)
• InChIKey: ZQMRHBULHVOTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0588875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3025033
• LogD (pH = 7.4): -1.531646
• Log P: -0.5711222
• 摩尔折射率: 85.9871 cm^3
• 极化性: 32.95795 Å^3
• 极化表面积: 77.82 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: 2
• Log P: -0.19
• LOG S: -2.68
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 6