3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 549736
• 分子式: C25H32N2OS
• 平均质量: 408.59938
• 单一同位素质量: 408.22353465
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(SC)ccc3)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H32N2OS/c1-29-24-8-4-5-21(17-24)18-26-14-11-20(12-15-26)9-10-25(28)27-16-13-22-6-2-3-7-23(22)19-27/h2-8,17,20H,9-16,18-19H2,1H3
• InChIKey: XJCNCIHFYZWMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propan-1-one
• 别名: 2-(3-{1-[3-(methylthio)benzyl]-4-piperidinyl}propanoyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.54369
• LogD (pH = 7.4): 3.205711
• Log P: 4.6539116
• 摩尔折射率: 124.4554 cm^3
• 极化性: 48.213642 Å^3
• 极化表面积: 23.55 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: 4.19
• LOG S: -4.89
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5