1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 766446
• 分子式: C25H33N3O2S
• 平均质量: 439.61342
• 单一同位素质量: 439.22934831
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C25H33N3O2S/c1-30-24-8-4-3-7-23(24)27-16-14-26(15-17-27)21-6-5-13-28(19-21)25(29)18-20-9-11-22(31-2)12-10-20/h3-4,7-12,21H,5-6,13-19H2,1-2H3
• InChIKey: SUOCSXPLHYQSAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9951537
• LogD (pH = 7.4): 3.6142552
• Log P: 3.9443984
• 摩尔折射率: 129.9822 cm^3
• 极化性: 50.005035 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.28
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4