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

• ChemBase编号: 394982
• 分子式: C28H38N2O2
• 平均质量: 434.61352
• 单一同位素质量: 434.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C/C=C/c2ccc(cc2)OC)CCOC)CCC1
• Canonical SMILES: COCCN(CC1CCCN(C1)C1Cc2c(C1)cccc2)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C28H38N2O2/c1-31-18-17-29(15-5-7-23-11-13-28(32-2)14-12-23)21-24-8-6-16-30(22-24)27-19-25-9-3-4-10-26(25)20-27/h3-5,7,9-14,24,27H,6,8,15-22H2,1-2H3/b7-5+
• InChIKey: DFLFBOUKLMEJKV-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]amine
• 别名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4328328
• LogD (pH = 7.4): 1.9574841
• Log P: 4.961665
• 摩尔折射率: 134.9437 cm^3
• 极化性: 52.079845 Å^3
• 极化表面积: 24.94 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: 4.92
• LOG S: -4.25
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8