3-fluoro-4-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)benzamide

• ChemBase编号: 392391
• 分子式: C26H35FN2O3
• 平均质量: 442.5661032
• 单一同位素质量: 442.26317121
• SMILES: N(C(=O)c1cc(c(cc1)OC)F)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C26H35FN2O3/c1-19(2)16-29(26(30)21-9-10-25(32-4)23(27)15-21)17-20-11-13-28(14-12-20)18-22-7-5-6-8-24(22)31-3/h5-10,15,19-20H,11-14,16-18H2,1-4H3
• InChIKey: XIHAZBBWTDXDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-fluoro-4-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)benzamide
• 别名: 3-fluoro-N-isobutyl-4-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7610763
• LogD (pH = 7.4): 3.5258276
• Log P: 4.554781
• 摩尔折射率: 126.6985 cm^3
• 极化性: 48.492207 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.11
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6