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

• ChemBase编号: 634257
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1(cnc2c1cccc2)C(CN1CC(Cn2c(ncc2)C)CCC1)C
• Canonical SMILES: CC(n1cnc2c1cccc2)CN1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C20H27N5/c1-16(25-15-22-19-7-3-4-8-20(19)25)12-23-10-5-6-18(13-23)14-24-11-9-21-17(24)2/h3-4,7-9,11,15-16,18H,5-6,10,12-14H2,1-2H3
• InChIKey: YHNKFBGZWZSVCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0214434
• LogD (pH = 7.4): 0.028972285
• Log P: 2.4587104
• 摩尔折射率: 100.8355 cm^3
• 极化性: 40.063583 Å^3
• 极化表面积: 38.88 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: 2.95
• LOG S: -3.88
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5