3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(5-fluoro-2-methylphenyl)methyl]benzamide

• ChemBase编号: 371945
• 分子式: C25H31FN2O2
• 平均质量: 410.5242432
• 单一同位素质量: 410.23695646
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3c(ccc(c3)F)C)ccc2)CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C25H31FN2O2/c1-18-9-10-21(26)15-20(18)17-27-25(29)19-5-4-8-24(16-19)30-23-11-13-28(14-12-23)22-6-2-3-7-22/h4-5,8-10,15-16,22-23H,2-3,6-7,11-14,17H2,1H3,(H,27,29)
• InChIKey: ILCYWQZHPXWVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(5-fluoro-2-methylphenyl)methyl]benzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(5-fluoro-2-methylphenyl)methyl]benzamide
• 别名: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(5-fluoro-2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.550613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2692101
• LogD (pH = 7.4): 2.561426
• Log P: 4.651995
• 摩尔折射率: 118.2308 cm^3
• 极化性: 45.166603 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.25
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6