1-(furan-2-ylmethyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 343123
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C1(=O)N(CCNC(=O)C2CCN(Cc3occc3)CC2)CCCO1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H25N3O4/c21-16(18-6-10-20-7-2-12-24-17(20)22)14-4-8-19(9-5-14)13-15-3-1-11-23-15/h1,3,11,14H,2,4-10,12-13H2,(H,18,21)
• InChIKey: VBIVKJYOFJESIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2470255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5133832
• LogD (pH = 7.4): -0.7425255
• Log P: 0.21799812
• 摩尔折射率: 88.9027 cm^3
• 极化性: 34.36325 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.36
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6