N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)but-3-enamide

• ChemBase编号: 328904
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N(C(=O)CC=C)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: C=CCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H31FN2O2/c1-2-6-22(26)25(17-20-8-5-14-27-20)15-18-10-12-24(13-11-18)16-19-7-3-4-9-21(19)23/h2-4,7,9,18,20H,1,5-6,8,10-17H2
• InChIKey: NGSUYPDTJXSJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)but-3-enamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)but-3-enamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-butenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5415953
• LogD (pH = 7.4): 2.30818
• Log P: 3.0313513
• 摩尔折射率: 106.8841 cm^3
• 极化性: 41.16893 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: 3.54
• LOG S: -2.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8