N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)thiophene-3-carboxamide

• ChemBase编号: 555254
• 分子式: C21H27FN2O2S
• 平均质量: 390.5146832
• 单一同位素质量: 390.17772733
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)cscc1
• Canonical SMILES: COCCN(C(=O)c1ccsc1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN2O2S/c1-26-12-11-24(21(25)19-8-13-27-16-19)14-17-6-9-23(10-7-17)15-18-4-2-3-5-20(18)22/h2-5,8,13,16-17H,6-7,9-12,14-15H2,1H3
• InChIKey: QYRCLCRVLKPZQH-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)thiophene-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8695309
• LogD (pH = 7.4): 2.6361156
• Log P: 3.3592865
• 摩尔折射率: 108.1772 cm^3
• 极化性: 40.990856 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: 3.32
• LOG S: -3.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7