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

• ChemBase编号: 414851
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(CCOC)CC)CCC1
• Canonical SMILES: COCCN(CC1CCCN(C1)C1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C20H32N2O/c1-3-21(11-12-23-2)15-17-7-6-10-22(16-17)20-13-18-8-4-5-9-19(18)14-20/h4-5,8-9,17,20H,3,6-7,10-16H2,1-2H3
• InChIKey: DMWWQLNFSALCOF-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}(ethyl)(2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(ethyl)(2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-ethyl-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7944188
• LogD (pH = 7.4): -0.35091725
• Log P: 3.1417553
• 摩尔折射率: 98.2979 cm^3
• 极化性: 38.27622 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.13
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5