{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(methylsulfanyl)propyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 626163
• 分子式: C24H38N2OS
• 平均质量: 402.63632
• 单一同位素质量: 402.27048485
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CC2OCCC2)CCCSC)CC1
• Canonical SMILES: CSCCCN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H38N2OS/c1-28-15-5-11-25(19-24-8-4-14-27-24)18-20-9-12-26(13-10-20)23-16-21-6-2-3-7-22(21)17-23/h2-3,6-7,20,23-24H,4-5,8-19H2,1H3
• InChIKey: BSSBWSMZQFKBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(methylsulfanyl)propyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(methylsulfanyl)propyl](oxolan-2-ylmethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-(methylthio)-N-(tetrahydro-2-furanylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5697286
• LogD (pH = 7.4): -0.37119776
• Log P: 4.2171917
• 摩尔折射率: 122.6966 cm^3
• 极化性: 47.97233 Å^3
• 极化表面积: 15.71 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: 4.5
• LOG S: -4.32
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8