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

• ChemBase编号: 477982
• 分子式: C24H41N3O2
• 平均质量: 403.60124
• 单一同位素质量: 403.31987757
• SMILES: N1(C(CN(Cc2cc(OC)ccc2)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H41N3O2/c1-4-27-12-6-8-23(27)20-26(19-22-7-5-9-24(17-22)29-3)18-21-10-13-25(14-11-21)15-16-28-2/h5,7,9,17,21,23H,4,6,8,10-16,18-20H2,1-3H3
• InChIKey: MAEVMRAJKCJMHZ-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-methoxyphenyl)methyl]amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(3-methoxyphenyl)methyl]amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-(3-methoxybenzyl)-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): -4.370211
• LogD (pH = 7.4): -1.3247168
• Log P: 3.0384197
• 摩尔折射率: 122.3554 cm^3
• 极化性: 47.986954 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: 0.28
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8