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

• ChemBase编号: 850699
• 分子式: C22H33FN2O2S
• 平均质量: 408.5730232
• 单一同位素质量: 408.22467753
• SMILES: N(C(=O)CCSC)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CSCCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H33FN2O2S/c1-28-14-10-22(26)25(17-20-6-4-13-27-20)15-18-8-11-24(12-9-18)16-19-5-2-3-7-21(19)23/h2-3,5,7,18,20H,4,6,8-17H2,1H3
• InChIKey: BIAKYFLKXQUFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)-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): 0.75862193
• LogD (pH = 7.4): 2.5252068
• Log P: 3.248378
• 摩尔折射率: 114.6933 cm^3
• 极化性: 44.47441 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: 3.95
• LOG S: -3.52
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8