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

• ChemBase编号: 818778
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)CCSC)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)CCSC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H34N2O2S/c1-26-12-11-24(22(25)9-13-27-2)17-18-6-5-10-23(16-18)21-14-19-7-3-4-8-20(19)15-21/h3-4,7-8,18,21H,5-6,9-17H2,1-2H3
• InChIKey: FRSBLRCLNPRVTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.31048417
• LogD (pH = 7.4): 0.9885842
• Log P: 3.0699852
• 摩尔折射率: 114.9017 cm^3
• 极化性: 44.670242 Å^3
• 极化表面积: 32.78 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: 3.2
• LOG S: -3.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7