[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 840880
• 分子式: C23H40N4O
• 平均质量: 388.5899
• 单一同位素质量: 388.32021192
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc(n1)C)CC1CCCN1CC
• InChI: InChI=1S/C23H40N4O/c1-4-27-12-6-9-23(27)19-26(18-22-8-5-7-20(2)24-22)17-21-10-13-25(14-11-21)15-16-28-3/h5,7-8,21,23H,4,6,9-19H2,1-3H3
• InChIKey: QVXCJSMTDZQFGW-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})[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-[(6-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.7176905
• LogD (pH = 7.4): -1.6104667
• Log P: 2.1912606
• 摩尔折射率: 117.8046 cm^3
• 极化性: 46.337307 Å^3
• 极化表面积: 31.84 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: 0
• Log P: 3.17
• LOG S: -0.49
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8