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

• ChemBase编号: 348179
• 分子式: C24H31FN4O2
• 平均质量: 426.5269432
• 单一同位素质量: 426.24310447
• SMILES: N(C(=O)/C=C/c1nc[nH]c1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C24H31FN4O2/c25-23-6-2-1-4-20(23)16-28-11-9-19(10-12-28)15-29(17-22-5-3-13-31-22)24(30)8-7-21-14-26-18-27-21/h1-2,4,6-8,14,18-19,22H,3,5,9-13,15-17H2,(H,26,27)/b8-7+
• InChIKey: OTEAHNKXPMBITC-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39118183
• LogD (pH = 7.4): 1.9224169
• Log P: 2.6648579
• 摩尔折射率: 120.536 cm^3
• 极化性: 45.8198 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.11
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8