2-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 362066
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(Oc2c(C(=O)N3CCCC3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1nc2c(n1C)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C26H32N4O3/c1-28-23-8-4-3-7-22(23)27-25(28)18-29-15-11-19(12-16-29)33-24-17-20(32-2)9-10-21(24)26(31)30-13-5-6-14-30/h3-4,7-10,17,19H,5-6,11-16,18H2,1-2H3
• InChIKey: GJIXCRQNCGEASY-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)-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1-methyl-1,3-benzodiazole
• 别名: 2-({4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1621121
• LogD (pH = 7.4): 2.5422535
• Log P: 2.696073
• 摩尔折射率: 128.5951 cm^3
• 极化性: 50.511375 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.31
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5