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

• ChemBase编号: 670247
• 分子式: C24H35FN2O2
• 平均质量: 402.5453032
• 单一同位素质量: 402.26825659
• SMILES: N(C(=O)/C=C/C(C)C)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CC(/C=C/C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H35FN2O2/c1-19(2)9-10-24(28)27(18-22-7-5-15-29-22)16-20-11-13-26(14-12-20)17-21-6-3-4-8-23(21)25/h3-4,6,8-10,19-20,22H,5,7,11-18H2,1-2H3/b10-9+
• InChIKey: TZLYNNCOGQLVJF-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5749929
• LogD (pH = 7.4): 3.3415794
• Log P: 4.0647507
• 摩尔折射率: 117.0829 cm^3
• 极化性: 44.850502 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: 4.95
• LOG S: -4.58
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7