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

• ChemBase编号: 346365
• 分子式: C26H42FN3O2
• 平均质量: 447.6289832
• 单一同位素质量: 447.32610582
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CC1CCN(CC1)C(C)C
• Canonical SMILES: COCCN(C(=O)CC1CCN(CC1)C(C)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H42FN3O2/c1-21(2)29-14-10-22(11-15-29)18-26(31)30(16-17-32-3)19-23-8-12-28(13-9-23)20-24-6-4-5-7-25(24)27/h4-7,21-23H,8-20H2,1-3H3
• InChIKey: PAPIQJMLIMUFAA-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)-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-(1-isopropylpiperidin-4-yl)-N-(2-methoxyethyl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(1-isopropyl-4-piperidinyl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.651174
• LogD (pH = 7.4): 0.52553225
• Log P: 3.1732805
• 摩尔折射率: 129.8697 cm^3
• 极化性: 50.302094 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -2.67
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8