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

• ChemBase编号: 791938
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(Cc2ncc(cc2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(Cc1ccc(cn1)C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C26H35N3O3/c1-19-6-7-21(27-18-19)16-20(2)28-14-10-22(11-15-28)32-25-17-23(31-3)8-9-24(25)26(30)29-12-4-5-13-29/h6-9,17-18,20,22H,4-5,10-16H2,1-3H3
• InChIKey: NBMRYEGKEKKCRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2448028
• LogD (pH = 7.4): 2.005569
• Log P: 3.143781
• 摩尔折射率: 126.9412 cm^3
• 极化性: 48.905304 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.17
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6