1-(4-benzylpiperazin-1-yl)-3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 427103
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: c1(oc(c(c1)C)C)CN1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C26H37N3O2/c1-21-17-25(31-22(21)2)20-28-12-6-9-24(19-28)10-11-26(30)29-15-13-27(14-16-29)18-23-7-4-3-5-8-23/h3-5,7-8,17,24H,6,9-16,18-20H2,1-2H3
• InChIKey: VUBQILGVBXLZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}propan-1-one
• 别名: 1-benzyl-4-(3-{1-[(4,5-dimethyl-2-furyl)methyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.95330954
• LogD (pH = 7.4): 2.186207
• Log P: 3.6841087
• 摩尔折射率: 126.9418 cm^3
• 极化性: 48.905342 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.1
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7