{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(3,5-dimethoxyphenyl)methyl](2-methoxyethyl)amine

• ChemBase编号: 410945
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cc(cc(c2)OC)OC)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cc(OC)cc(c1)OC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H38N2O3/c1-30-12-11-28(19-22-13-26(31-2)17-27(14-22)32-3)18-21-7-6-10-29(20-21)25-15-23-8-4-5-9-24(23)16-25/h4-5,8-9,13-14,17,21,25H,6-7,10-12,15-16,18-20H2,1-3H3
• InChIKey: LVOKHKZEUIKTKU-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}[(3,5-dimethoxyphenyl)methyl](2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(3,5-dimethoxyphenyl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(3,5-dimethoxybenzyl)-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0956327
• LogD (pH = 7.4): 1.2739244
• Log P: 4.194078
• 摩尔折射率: 131.0883 cm^3
• 极化性: 51.042828 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.27
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7