ethyl 4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 453819
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C19H29N3O5/c1-3-26-19(24)21-11-9-20(10-12-21)15-5-4-8-22(13-15)18(23)17-7-6-16(27-17)14-25-2/h6-7,15H,3-5,8-14H2,1-2H3
• InChIKey: KIHUHNCCVUJOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[5-(methoxymethyl)-2-furoyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17770232
• LogD (pH = 7.4): 0.6303779
• Log P: 0.6615848
• 摩尔折射率: 100.6891 cm^3
• 极化性: 38.55073 Å^3
• 极化表面积: 75.46 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: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.79
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 3