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

• ChemBase编号: 615927
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1nc2c([nH]1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C25H30N4O3/c1-31-19-8-9-20(25(30)29-12-4-5-13-29)23(16-19)32-18-10-14-28(15-11-18)17-24-26-21-6-2-3-7-22(21)27-24/h2-3,6-9,16,18H,4-5,10-15,17H2,1H3,(H,26,27)
• InChIKey: OAAWQJVOWUNCCB-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)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1220517
• LogD (pH = 7.4): 2.367275
• Log P: 2.472397
• 摩尔折射率: 123.6984 cm^3
• 极化性: 48.749557 Å^3
• 极化表面积: 70.69 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: 1
• Log P: 2.76
• LOG S: -4.52
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5