2-cyclopropyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)acetamide

• ChemBase编号: 823965
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CC1CC1
• Canonical SMILES: COCCN(C(=O)CC1CC1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H31FN2O2/c1-26-13-12-24(21(25)14-17-6-7-17)15-18-8-10-23(11-9-18)16-19-4-2-3-5-20(19)22/h2-5,17-18H,6-16H2,1H3
• InChIKey: WSAJDCVJIARQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-cyclopropyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)acetamide
• 别名: 2-cyclopropyl-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20331177
• LogD (pH = 7.4): 1.9698968
• Log P: 2.693068
• 摩尔折射率: 102.3752 cm^3
• 极化性: 39.57199 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: -2.59
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8