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

• ChemBase编号: 744622
• 分子式: C22H41N5O
• 平均质量: 391.59384
• 单一同位素质量: 391.33111096
• SMILES: n1n(ccc1)CCCN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)CCCn1cccn1
• InChI: InChI=1S/C22H41N5O/c1-3-26-12-4-7-22(26)20-25(11-6-14-27-13-5-10-23-27)19-21-8-15-24(16-9-21)17-18-28-2/h5,10,13,21-22H,3-4,6-9,11-12,14-20H2,1-2H3
• InChIKey: QALXKRLAHIDQPV-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-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[3-(pyrazol-1-yl)propyl]amine
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(1H-pyrazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.821549
• LogD (pH = 7.4): -3.1281629
• Log P: 1.7611585
• 摩尔折射率: 129.1374 cm^3
• 极化性: 45.868538 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -0.27
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 10