[1-({1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)pyrrolidin-3-yl]methanamine

• ChemBase编号: 496258
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccc(cc1)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1nc2c(n1Cc1ccc(cc1)C)cccc2
• InChI: InChI=1S/C21H26N4/c1-16-6-8-17(9-7-16)14-25-20-5-3-2-4-19(20)23-21(25)15-24-11-10-18(12-22)13-24/h2-9,18H,10-15,22H2,1H3
• InChIKey: IFGYKZXTTDZQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)pyrrolidin-3-yl]methanamine
• IUPAC传统名: [1-({1-[(4-methylphenyl)methyl]-1,3-benzodiazol-2-yl}methyl)pyrrolidin-3-yl]methanamine
• 别名: 1-(1-{[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5613825
• LogD (pH = 7.4): 0.2566817
• Log P: 3.0044043
• 摩尔折射率: 102.8887 cm^3
• 极化性: 41.23655 Å^3
• 极化表面积: 47.08 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: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.02
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 5