3-{1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 336978
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N(C2CCN(C(=O)C3CN(Cc4occc4)CCC3)CC2)CCO1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C19H27N3O4/c23-18(15-3-1-7-20(13-15)14-17-4-2-11-25-17)21-8-5-16(6-9-21)22-10-12-26-19(22)24/h2,4,11,15-16H,1,3,5-10,12-14H2
• InChIKey: GBUXWDLQZGGRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-(1-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-4-piperidinyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3782725
• LogD (pH = 7.4): -0.6385401
• Log P: 0.5457835
• 摩尔折射率: 96.212 cm^3
• 极化性: 37.311718 Å^3
• 极化表面积: 66.23 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: 0
• Log P: 0.9
• LOG S: -2.6
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4