1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 467232
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3oc(cc3)COC)CC2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H35N3O3/c1-27-17-21-5-4-20(28-21)16-23-12-8-19(9-13-23)24-14-6-18(7-15-24)22(26)25-10-2-3-11-25/h4-5,18-19H,2-3,6-17H2,1H3
• InChIKey: ZGVWMKUGOMIMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-{[5-(methoxymethyl)-2-furyl]methyl}-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4825819
• LogD (pH = 7.4): -1.4071028
• Log P: 0.91679084
• 摩尔折射率: 111.4258 cm^3
• 极化性: 43.102604 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -1.31
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5