2-(4-{[3-(methylsulfanyl)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 623582
• 分子式: C22H37N3OS
• 平均质量: 391.61368
• 单一同位素质量: 391.26573382
• SMILES: N1(C(CN(Cc2cc(SC)ccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)SC
• InChI: InChI=1S/C22H37N3OS/c1-18(2)24-10-7-20(8-11-24)25-13-12-23(17-21(25)9-14-26)16-19-5-4-6-22(15-19)27-3/h4-6,15,18,20-21,26H,7-14,16-17H2,1-3H3
• InChIKey: AHWZDAZJYKFEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(methylsulfanyl)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[3-(methylthio)benzyl]-2-piperazinyl}ethanol

理论计算性质

Provided by Chembridge

• LOG S: -1.05
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.19

JChem

• 摩尔折射率: 118.8561 cm^3
• 极化性: 46.604774 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0157058
• LogD (pH = 7.4): -0.046941936
• Log P: 2.6197932