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

• ChemBase编号: 820149
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccccn1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H29N3O3/c1-28-20-7-8-21(23(27)26-12-4-5-13-26)22(16-20)29-19-9-14-25(15-10-19)17-18-6-2-3-11-24-18/h2-3,6-8,11,16,19H,4-5,9-10,12-15,17H2,1H3
• InChIKey: CQHQBEWKPDDJLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39740053
• LogD (pH = 7.4): 1.8090491
• Log P: 1.9767718
• 摩尔折射率: 112.7818 cm^3
• 极化性: 43.53213 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.17
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5