3-phenyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazine

• ChemBase编号: 762129
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-20(19-9-8-17(25-19)14-22-11-4-5-12-22)23-13-10-21-18(15-23)16-6-2-1-3-7-16/h1-3,6-9,18,21H,4-5,10-15H2
• InChIKey: NBCVBXDTDJPFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazine
• IUPAC传统名: 3-phenyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazine
• 别名: 3-phenyl-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2284954
• LogD (pH = 7.4): 1.0112065
• Log P: 1.846992
• 摩尔折射率: 98.3201 cm^3
• 极化性: 37.78832 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.89
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4