3-(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)propanamide

• ChemBase编号: 619515
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(oc(cc1)CN1CCN(CCC(=O)N)CC1)SC1CCCCC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C18H29N3O2S/c19-17(22)8-9-20-10-12-21(13-11-20)14-15-6-7-18(23-15)24-16-4-2-1-3-5-16/h6-7,16H,1-5,8-14H2,(H2,19,22)
• InChIKey: JXFONAJQWPDGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)propanamide
• 别名: 3-(4-{[5-(cyclohexylthio)-2-furyl]methyl}piperazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.990963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4305481
• LogD (pH = 7.4): 1.3340479
• Log P: 2.039285
• 摩尔折射率: 98.7727 cm^3
• 极化性: 38.84082 Å^3
• 极化表面积: 62.71 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: 1
• Log P: 1.31
• LOG S: -2.88
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7