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

• ChemBase编号: 454542
• 分子式: C23H43N5O
• 平均质量: 405.62042
• 单一同位素质量: 405.34676102
• SMILES: n1(ncc(c1)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC)C(C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H43N5O/c1-5-27-10-6-7-23(27)19-26(17-22-15-24-28(18-22)20(2)3)16-21-8-11-25(12-9-21)13-14-29-4/h15,18,20-21,23H,5-14,16-17,19H2,1-4H3
• InChIKey: UFZBQKYMFULBHA-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}){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl][(1-isopropylpyrazol-4-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.7768507
• LogD (pH = 7.4): -1.6276753
• Log P: 2.397334
• 摩尔折射率: 133.963 cm^3
• 极化性: 47.708195 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: 0.05
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8