(furan-3-ylmethyl)({[3-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl})methylamine

• ChemBase编号: 649227
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3cocc3)C)ccc2)CC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C28H30N4O3/c1-30(19-23-11-16-34-20-23)18-22-3-2-4-27(17-22)35-26-9-13-31(14-10-26)28(33)24-5-7-25(8-6-24)32-15-12-29-21-32/h2-8,11-12,15-17,20-21,26H,9-10,13-14,18-19H2,1H3
• InChIKey: DFFQAVQKGRVVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)({[3-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl})methylamine
• IUPAC传统名: (furan-3-ylmethyl)({[3-({1-[4-(imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl})methylamine
• 别名: (3-furylmethyl)[3-({1-[4-(1H-imidazol-1-yl)benzoyl]-4-piperidinyl}oxy)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72845584
• LogD (pH = 7.4): 2.9048095
• Log P: 3.4927294
• 摩尔折射率: 146.5311 cm^3
• 极化性: 52.500626 Å^3
• 极化表面积: 63.74 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: 6
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.47
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 8