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

• ChemBase编号: 687433
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H23N5/c1-21-12-9-19-17(21)13-23-10-7-14(8-11-23)18-20-15-5-3-4-6-16(15)22(18)2/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3
• InChIKey: ZUXVWZIYLAHDQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.168007
• LogD (pH = 7.4): 1.6646532
• Log P: 1.9957162
• 摩尔折射率: 91.8233 cm^3
• 极化性: 36.366936 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.48
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3