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

• ChemBase编号: 390799
• 分子式: C24H36N2O2S
• 平均质量: 416.61984
• 单一同位素质量: 416.2497494
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCSC)CC2OCCC2)CC1
• Canonical SMILES: CSCCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H36N2O2S/c1-29-14-10-24(27)26(18-23-7-4-13-28-23)17-19-8-11-25(12-9-19)22-15-20-5-2-3-6-21(20)16-22/h2-3,5-6,19,22-23H,4,7-18H2,1H3
• InChIKey: TUULIMNMALDMND-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}-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-(methylthio)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10281688
• LogD (pH = 7.4): 1.3689026
• Log P: 3.4939928
• 摩尔折射率: 122.2117 cm^3
• 极化性: 47.625286 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7