2-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-6-methylpyridine

• ChemBase编号: 374474
• 分子式: C24H30ClN3O2
• 平均质量: 427.9669
• 单一同位素质量: 427.2026549
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1OC1CCN(CC1)Cc1cccc(n1)C)Cl)N1CCCCC1
• InChI: InChI=1S/C24H30ClN3O2/c1-18-6-5-7-20(26-18)17-27-14-10-21(11-15-27)30-23-16-19(25)8-9-22(23)24(29)28-12-3-2-4-13-28/h5-9,16,21H,2-4,10-15,17H2,1H3
• InChIKey: BTDDSOMVESJFRU-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)-6-methylpyridine
• IUPAC传统名: 2-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-6-methylpyridine
• 别名: 2-({4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.663184
• LogD (pH = 7.4): 3.1213925
• Log P: 3.3144267
• 摩尔折射率: 120.3159 cm^3
• 极化性: 46.4932 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: 3.62
• LOG S: -4.89
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5