4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(1-ethylpiperidin-3-yl)piperidine

• ChemBase编号: 621326
• 分子式: C24H36ClN3O2
• 平均质量: 434.01454
• 单一同位素质量: 433.24960509
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(C2CN(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC(C1)N1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C24H36ClN3O2/c1-2-26-12-6-7-20(18-26)27-15-10-21(11-16-27)30-23-17-19(25)8-9-22(23)24(29)28-13-4-3-5-14-28/h8-9,17,20-21H,2-7,10-16,18H2,1H3
• InChIKey: UUSXBMHOJNAKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(1-ethylpiperidin-3-yl)piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(1-ethylpiperidin-3-yl)piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1'-ethyl-1,3'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36191595
• LogD (pH = 7.4): 1.212644
• Log P: 3.435801
• 摩尔折射率: 123.7698 cm^3
• 极化性: 47.881695 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.69
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4