[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 321254
• 分子式: C21H39N5O
• 平均质量: 377.56726
• 单一同位素质量: 377.31546089
• SMILES: c1([nH]nc(c1)C)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1[nH]nc(c1)C)CC1CCCN1CC
• InChI: InChI=1S/C21H39N5O/c1-4-26-9-5-6-21(26)17-25(16-20-14-18(2)22-23-20)15-19-7-10-24(11-8-19)12-13-27-3/h14,19,21H,4-13,15-17H2,1-3H3,(H,22,23)
• InChIKey: ISFSVFORVVQWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-[(3-methyl-1H-pyrazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.609155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4262404
• LogD (pH = 7.4): -2.3274145
• Log P: 1.5516462
• 摩尔折射率: 114.0486 cm^3
• 极化性: 44.02186 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: 2.54
• LOG S: -0.35
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 8