2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methylbenzamide

• ChemBase编号: 490672
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1ccc(cc1)F)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H33FN2O3/c1-28(18-19-7-9-20(27)10-8-19)26(30)24-17-23(31-2)11-12-25(24)32-22-13-15-29(16-14-22)21-5-3-4-6-21/h7-12,17,21-22H,3-6,13-16,18H2,1-2H3
• InChIKey: ITUXMPUUCVSLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methylbenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methylbenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(4-fluorobenzyl)-5-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83185375
• LogD (pH = 7.4): 2.1528096
• Log P: 4.204579
• 摩尔折射率: 124.5495 cm^3
• 极化性: 47.767548 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.67
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6