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

• ChemBase编号: 530720
• 分子式: C24H41N3O
• 平均质量: 387.60184
• 单一同位素质量: 387.32496295
• SMILES: N1(C(CN(Cc2cc(ccc2)C)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1cccc(c1)C
• InChI: InChI=1S/C24H41N3O/c1-4-27-12-6-9-24(27)20-26(19-23-8-5-7-21(2)17-23)18-22-10-13-25(14-11-22)15-16-28-3/h5,7-8,17,22,24H,4,6,9-16,18-20H2,1-3H3
• InChIKey: HKCKHBAOKNOCJF-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-methylphenyl)methyl]amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(3-methylphenyl)methyl]amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(3-methylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7852056
• LogD (pH = 7.4): -0.8313874
• Log P: 3.7095125
• 摩尔折射率: 120.9334 cm^3
• 极化性: 47.260807 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -0.44
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8