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

• ChemBase编号: 702851
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(c1c(OC2CCN(C3CCN(CC3)CC)CC2)cccc1)N1CCCCC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C24H37N3O2/c1-2-25-16-10-20(11-17-25)26-18-12-21(13-19-26)29-23-9-5-4-8-22(23)24(28)27-14-6-3-7-15-27/h4-5,8-9,20-21H,2-3,6-7,10-19H2,1H3
• InChIKey: WJULEOKSCJFNEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7479193
• LogD (pH = 7.4): -0.10310257
• Log P: 2.3743534
• 摩尔折射率: 119.1858 cm^3
• 极化性: 46.015625 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: 2.58
• LOG S: -2.93
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4