1-methyl-2-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 675834
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Cn1c(CN2CCCC(C2)Cn2ccnc2C)nc2c1cccc2
• InChI: InChI=1S/C19H25N5/c1-15-20-9-11-24(15)13-16-6-5-10-23(12-16)14-19-21-17-7-3-4-8-18(17)22(19)2/h3-4,7-9,11,16H,5-6,10,12-14H2,1-2H3
• InChIKey: NKZQMYVYOHOEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-({3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)-1,3-benzodiazole
• 别名: 1-methyl-2-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9825653
• LogD (pH = 7.4): 1.2792958
• Log P: 2.038054
• 摩尔折射率: 96.2673 cm^3
• 极化性: 38.21589 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.78
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4