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

• ChemBase编号: 486260
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C21H25N5O/c1-25(13-16-6-4-10-22-12-16)15-20(27)26-11-5-7-17(14-26)21-23-18-8-2-3-9-19(18)24-21/h2-4,6,8-10,12,17H,5,7,11,13-15H2,1H3,(H,23,24)
• InChIKey: PHUHFGGEVBDFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.727534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1942177
• LogD (pH = 7.4): 1.5620437
• Log P: 1.6502955
• 摩尔折射率: 105.1374 cm^3
• 极化性: 41.934162 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.14
• LOG S: -2.38
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5