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

• ChemBase编号: 576503
• 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(Cc2ncccc2)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)Cc1ccccn1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H28ClN3O2/c24-18-7-8-21(23(28)27-12-4-1-5-13-27)22(16-18)29-20-9-14-26(15-10-20)17-19-6-2-3-11-25-19/h2-3,6-8,11,16,20H,1,4-5,9-10,12-15,17H2
• InChIKey: YVNBKDLUJYMOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 2-({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): 1.6210557
• LogD (pH = 7.4): 3.0210364
• Log P: 3.1830566
• 摩尔折射率: 115.7244 cm^3
• 极化性: 44.728966 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: -4.39
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5