N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 407183
• 分子式: C25H33FN2O2S
• 平均质量: 444.6051232
• 单一同位素质量: 444.22467753
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)scc2c1CCCC2
• Canonical SMILES: COCCN(C(=O)c1scc2c1CCCC2)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H33FN2O2S/c1-30-15-14-28(25(29)24-22-8-4-2-7-21(22)18-31-24)16-19-10-12-27(13-11-19)17-20-6-3-5-9-23(20)26/h3,5-6,9,18-19H,2,4,7-8,10-17H2,1H3
• InChIKey: MOOWLLXSLLCESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.89
• LOG S: -4.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.4542246
• LogD (pH = 7.4): 4.220809
• Log P: 4.94398
• 摩尔折射率: 125.4435 cm^3
• 极化性: 47.45768 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
• 质子受体: 3
• 质子供体: 0