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

• ChemBase编号: 751882
• 分子式: C25H31FN2O2S
• 平均质量: 442.5892432
• 单一同位素质量: 442.20902746
• SMILES: N(C(=O)/C=C/c1sccc1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)/C=C/c1cccs1
• InChI: InChI=1S/C25H31FN2O2S/c26-24-8-2-1-5-21(24)18-27-13-11-20(12-14-27)17-28(19-22-6-3-15-30-22)25(29)10-9-23-7-4-16-31-23/h1-2,4-5,7-10,16,20,22H,3,6,11-15,17-19H2/b10-9+
• InChIKey: PTDCFQWIJYHOPP-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9727914
• LogD (pH = 7.4): 3.739377
• Log P: 4.4625483
• 摩尔折射率: 124.9182 cm^3
• 极化性: 47.65149 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: 4.75
• LOG S: -4.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8