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

• ChemBase编号: 355258
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc(n1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H31N3O3/c1-18-6-5-7-19(25-18)17-26-14-10-20(11-15-26)30-23-16-21(29-2)8-9-22(23)24(28)27-12-3-4-13-27/h5-9,16,20H,3-4,10-15,17H2,1-2H3
• InChIKey: UAUZDURRCJZRKM-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)-6-methylpyridine
• IUPAC传统名: 2-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-6-methylpyridine
• 别名: 2-({4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.440021
• LogD (pH = 7.4): 1.9087464
• Log P: 2.1081421
• 摩尔折射率: 117.3733 cm^3
• 极化性: 45.296986 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: 2.34
• LOG S: -3.68
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5