1-(4-methoxyphenyl)-4-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}piperazine

• ChemBase编号: 741124
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C24H31N3O2S/c1-29-22-9-7-20(8-10-22)25-14-16-26(17-15-25)21-4-3-13-27(18-21)24(28)19-5-11-23(30-2)12-6-19/h5-12,21H,3-4,13-18H2,1-2H3
• InChIKey: NIPMPBKVMMXEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}piperazine
• 别名: 1-(4-methoxyphenyl)-4-{1-[4-(methylthio)benzoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9311984
• LogD (pH = 7.4): 3.5854375
• Log P: 3.964233
• 摩尔折射率: 125.9308 cm^3
• 极化性: 47.941765 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.34
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3