1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 787931
• 分子式: C23H28ClN3OS
• 平均质量: 430.00592
• 单一同位素质量: 429.16416121
• SMILES: N1(C(=O)CSc2ccccc2)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C23H28ClN3OS/c24-19-6-4-7-20(16-19)25-12-14-26(15-13-25)21-8-5-11-27(17-21)23(28)18-29-22-9-2-1-3-10-22/h1-4,6-7,9-10,16,21H,5,8,11-15,17-18H2
• InChIKey: MAZWLFSIUZPILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(phenylsulfanyl)ethanone
• 别名: 1-(3-chlorophenyl)-4-{1-[(phenylthio)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 18.83258
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4272406
• LogD (pH = 7.4): 3.976839
• Log P: 4.2350154
• 摩尔折射率: 123.2484 cm^3
• 极化性: 47.505558 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.55
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5