4-(furan-2-ylmethyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 370252
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(N1CCN(Cc2occc2)CC1)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccco1)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C21H27N3O4/c25-21(24-11-9-23(10-12-24)15-19-3-1-13-26-19)22-17-5-7-18(8-6-17)28-16-20-4-2-14-27-20/h1,3,5-8,13,20H,2,4,9-12,14-16H2,(H,22,25)
• InChIKey: VKKSQCNIWDDTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(furan-2-ylmethyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]piperazine-1-carboxamide
• 别名: 4-(2-furylmethyl)-N-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.009606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2444696
• LogD (pH = 7.4): 2.1737623
• Log P: 2.21752
• 摩尔折射率: 107.1626 cm^3
• 极化性: 40.826595 Å^3
• 极化表面积: 67.18 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: 1.18
• LOG S: -3.02
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6