1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-2-(propylsulfanyl)ethan-1-one

• ChemBase编号: 843167
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: N1(C(=O)CSCCC)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: CCCSCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H31N3OS/c1-2-15-25-17-20(24)23-10-6-9-19(16-23)22-13-11-21(12-14-22)18-7-4-3-5-8-18/h3-5,7-8,19H,2,6,9-17H2,1H3
• InChIKey: QXNZZYGDKOYBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-2-(propylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-2-(propylsulfanyl)ethanone
• 别名: 1-phenyl-4-{1-[(propylthio)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0889324
• LogD (pH = 7.4): 2.7037468
• Log P: 3.0286396
• 摩尔折射率: 107.8402 cm^3
• 极化性: 41.599037 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.73
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6