(1H-1,3-benzodiazol-2-ylmethyl)[(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine

• ChemBase编号: 760391
• 分子式: C24H39N5O
• 平均质量: 413.59936
• 单一同位素质量: 413.31546089
• SMILES: n1c([nH]c2c1cccc2)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H39N5O/c1-3-29-12-6-7-21(29)18-28(17-20-10-13-27(14-11-20)15-16-30-2)19-24-25-22-8-4-5-9-23(22)26-24/h4-5,8-9,20-21H,3,6-7,10-19H2,1-2H3,(H,25,26)
• InChIKey: GGUJVNFNHBSLHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)[(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)[(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• 别名: (1H-benzimidazol-2-ylmethyl)[(1-ethyl-2-pyrrolidinyl)methyl]{[1-(2-methoxyethyl)-4-piperidinyl]methyl}amine

理论计算性质

JChem

• Acid pKa: 11.486407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.329276
• LogD (pH = 7.4): -1.2031057
• Log P: 2.5555155
• 摩尔折射率: 124.1297 cm^3
• 极化性: 49.812073 Å^3
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -0.93
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 8