3,3,3-trifluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 644708
• 分子式: C22H31F3N2O2
• 平均质量: 412.4889496
• 单一同位素质量: 412.2337629
• SMILES: C(=O)(CC(F)(F)F)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)CC(F)(F)F
• InChI: InChI=1S/C22H31F3N2O2/c1-17-5-2-3-6-19(17)15-26-10-8-18(9-11-26)14-27(16-20-7-4-12-29-20)21(28)13-22(23,24)25/h2-3,5-6,18,20H,4,7-16H2,1H3
• InChIKey: VQZRYLNBGHLCIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.863781
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3334643
• LogD (pH = 7.4): 1.8175718
• Log P: 3.503787
• 摩尔折射率: 107.9963 cm^3
• 极化性: 40.86229 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -3.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7