3-fluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 701559
• 分子式: C26H33FN2O2
• 平均质量: 424.5508232
• 单一同位素质量: 424.25260653
• SMILES: N(C(=O)c1cc(F)ccc1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H33FN2O2/c1-20-6-2-3-7-23(20)18-28-13-11-21(12-14-28)17-29(19-25-10-5-15-31-25)26(30)22-8-4-9-24(27)16-22/h2-4,6-9,16,21,25H,5,10-15,17-19H2,1H3
• InChIKey: LUOZDHWYKDPNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-fluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-fluoro-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2653764
• LogD (pH = 7.4): 2.74963
• Log P: 4.557831
• 摩尔折射率: 123.3238 cm^3
• 极化性: 47.024986 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7