4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(5-ethylfuran-2-yl)methyl]piperidine

• ChemBase编号: 770251
• 分子式: C24H31ClN2O3
• 平均质量: 430.96754
• 单一同位素质量: 430.20232054
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C24H31ClN2O3/c1-2-19-7-8-21(29-19)17-26-14-10-20(11-15-26)30-23-16-18(25)6-9-22(23)24(28)27-12-4-3-5-13-27/h6-9,16,20H,2-5,10-15,17H2,1H3
• InChIKey: AKOMYUYEVYFARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(5-ethylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(5-ethylfuran-2-yl)methyl]piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-[(5-ethyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7423575
• LogD (pH = 7.4): 3.4903932
• Log P: 4.1015873
• 摩尔折射率: 120.4681 cm^3
• 极化性: 46.10571 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.46
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5