4-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 684016
• 分子式: C23H28ClN3O2
• 平均质量: 413.94032
• 单一同位素质量: 413.18700483
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1OC1CCN(CC1)Cc1ccncc1)Cl)N1CCCCC1
• InChI: InChI=1S/C23H28ClN3O2/c24-19-4-5-21(23(28)27-12-2-1-3-13-27)22(16-19)29-20-8-14-26(15-9-20)17-18-6-10-25-11-7-18/h4-7,10-11,16,20H,1-3,8-9,12-15,17H2
• InChIKey: IEPHTWOUZMLEKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 4-({4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71721804
• LogD (pH = 7.4): 2.4709442
• Log P: 3.1015847
• 摩尔折射率: 116.2466 cm^3
• 极化性: 44.72788 Å^3
• 极化表面积: 45.67 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: 3.12
• LOG S: -4.06
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5