4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(5-methylfuran-2-yl)methyl]piperidine

• ChemBase编号: 593225
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(o1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H30N2O4/c1-17-5-6-20(28-17)16-24-13-9-18(10-14-24)29-22-15-19(27-2)7-8-21(22)23(26)25-11-3-4-12-25/h5-8,15,18H,3-4,9-14,16H2,1-2H3
• InChIKey: TZYRPRBDTWZRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[(5-methyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06599118
• LogD (pH = 7.4): 1.6946423
• Log P: 2.3727803
• 摩尔折射率: 113.0015 cm^3
• 极化性: 43.0672 Å^3
• 极化表面积: 55.15 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: 3.01
• LOG S: -3.87
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5