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

• ChemBase编号: 532304
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cn1c(CN2CCCC(C2)OCc2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C20H24N4O/c1-23-19-9-3-2-8-18(19)22-20(23)14-24-11-5-7-17(13-24)25-15-16-6-4-10-21-12-16/h2-4,6,8-10,12,17H,5,7,11,13-15H2,1H3
• InChIKey: NLUCLQOBZHZODL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,3-benzodiazole
• 别名: 1-methyl-2-{[3-(3-pyridinylmethoxy)-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): 0.6696839
• LogD (pH = 7.4): 2.2024548
• Log P: 2.423133
• 摩尔折射率: 98.4453 cm^3
• 极化性: 39.50694 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -1.97
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5