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

• ChemBase编号: 422907
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cc(OC)ccc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cccc(c1)OC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H36N2O2/c1-29-14-13-27(18-21-7-5-11-26(15-21)30-2)19-22-8-6-12-28(20-22)25-16-23-9-3-4-10-24(23)17-25/h3-5,7,9-11,15,22,25H,6,8,12-14,16-20H2,1-2H3
• InChIKey: TVMLANAORKDGJP-UHFFFAOYSA-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)[(3-methoxyphenyl)methyl]amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(3-methoxyphenyl)methyl]amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-(3-methoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1314795
• LogD (pH = 7.4): 1.3025099
• Log P: 4.3517494
• 摩尔折射率: 124.6251 cm^3
• 极化性: 48.545742 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -2.92
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7