(2E)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)but-2-enamide

• ChemBase编号: 350259
• 分子式: C23H33FN2O2
• 平均质量: 388.5187232
• 单一同位素质量: 388.25260653
• SMILES: N(C(=O)/C(=C/C)/C)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: C/C=C(/C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)\C
• InChI: InChI=1S/C23H33FN2O2/c1-3-18(2)23(27)26(17-21-8-6-14-28-21)15-19-10-12-25(13-11-19)16-20-7-4-5-9-22(20)24/h3-5,7,9,19,21H,6,8,10-17H2,1-2H3/b18-3+
• InChIKey: FQXDSFGTZHWFHP-JFQJCAQQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)but-2-enamide
• IUPAC传统名: (2E)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)but-2-enamide
• 别名: (2E)-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)-2-butenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2389555
• LogD (pH = 7.4): 3.005542
• Log P: 3.7287133
• 摩尔折射率: 112.2904 cm^3
• 极化性: 43.009476 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: 4.33
• LOG S: -3.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7