N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(methylsulfanyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 755160
• 分子式: C24H33N3OS
• 平均质量: 411.60332
• 单一同位素质量: 411.23443369
• SMILES: N(C(=O)CCSC)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CSCCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H33N3OS/c1-20-6-3-4-8-23(20)19-26-13-9-21(10-14-26)17-27(24(28)11-15-29-2)18-22-7-5-12-25-16-22/h3-8,12,16,21H,9-11,13-15,17-19H2,1-2H3
• InChIKey: ISGHAFIJWGHKGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(methylsulfanyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(methylsulfanyl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-3-(methylthio)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34258056
• LogD (pH = 7.4): 1.898099
• Log P: 3.7073092
• 摩尔折射率: 123.7191 cm^3
• 极化性: 47.970432 Å^3
• 极化表面积: 36.44 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: 3.51
• LOG S: -3.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8