N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 843524
• 分子式: C23H37N3OS
• 平均质量: 403.62438
• 单一同位素质量: 403.26573382
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CSC)CCCN(C)C)CC1
• Canonical SMILES: CSCC(=O)N(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C
• InChI: InChI=1S/C23H37N3OS/c1-24(2)11-6-12-26(23(27)18-28-3)17-19-9-13-25(14-10-19)22-15-20-7-4-5-8-21(20)16-22/h4-5,7-8,19,22H,6,9-18H2,1-3H3
• InChIKey: RCVDXRCUDZPXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-(methylsulfanyl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-2-(methylthio)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.005459
• LogD (pH = 7.4): -1.3079317
• Log P: 2.7094395
• 摩尔折射率: 122.2405 cm^3
• 极化性: 47.364655 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7