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

• ChemBase编号: 453724
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1nc2c(n1C)cccc2)N1CCCC1
• InChI: InChI=1S/C25H30N4O2/c1-27-23-7-3-2-6-22(23)26-24(27)18-28-16-12-21(13-17-28)31-20-10-8-19(9-11-20)25(30)29-14-4-5-15-29/h2-3,6-11,21H,4-5,12-18H2,1H3
• InChIKey: KZBSXOQJZBGMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1,3-benzodiazole
• 别名: 1-methyl-2-({4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2429825
• LogD (pH = 7.4): 2.6745446
• Log P: 2.8537445
• 摩尔折射率: 122.1319 cm^3
• 极化性: 48.00263 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.63
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5