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

• ChemBase编号: 725287
• 分子式: C26H43N3O2
• 平均质量: 429.63852
• 单一同位素质量: 429.33552763
• SMILES: N1(C(CN(CC2CCN(CC2)CCOC)C/C=C/c2c(OC)cccc2)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C26H43N3O2/c1-4-29-16-8-11-25(29)22-28(15-7-10-24-9-5-6-12-26(24)31-3)21-23-13-17-27(18-14-23)19-20-30-2/h5-7,9-10,12,23,25H,4,8,11,13-22H2,1-3H3/b10-7+
• InChIKey: FQSKJRYBCJOHAP-JXMROGBWSA-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})[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amine
• 别名: (2E)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(2-methoxyphenyl)-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7351964
• LogD (pH = 7.4): -0.63964915
• Log P: 3.6483355
• 摩尔折射率: 132.674 cm^3
• 极化性: 51.52075 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -1.33
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 9