2-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 852630
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-16-23-19-9-2-3-10-20(19)25(16)14-21(26)24-12-6-8-18(13-24)27-15-17-7-4-5-11-22-17/h2-5,7,9-11,18H,6,8,12-15H2,1H3
• InChIKey: LXDFYSGFRKUFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-benzodiazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 2-methyl-1-{2-oxo-2-[3-(2-pyridinylmethoxy)-1-piperidinyl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.085093
• LogD (pH = 7.4): 1.7109112
• Log P: 1.7314992
• 摩尔折射率: 102.1943 cm^3
• 极化性: 41.003952 Å^3
• 极化表面积: 60.25 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: 2.31
• LOG S: -2.53
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5