(furan-3-ylmethyl)(methyl){[3-({1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine

• ChemBase编号: 473775
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3cocc3)C)ccc2)CC1)c1ccc(N2CCOCC2)cc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C29H35N3O4/c1-30(21-24-11-16-35-22-24)20-23-3-2-4-28(19-23)36-27-9-12-32(13-10-27)29(33)25-5-7-26(8-6-25)31-14-17-34-18-15-31/h2-8,11,16,19,22,27H,9-10,12-15,17-18,20-21H2,1H3
• InChIKey: TZCMSNWXETZVDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3301716
• LogD (pH = 7.4): 3.0637372
• Log P: 3.6191082
• 摩尔折射率: 142.0858 cm^3
• 极化性: 53.879986 Å^3
• 极化表面积: 58.39 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.81
• 极化表面积: 58.39 Å^2
• 可自由旋转的化学键: 8