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

• ChemBase编号: 834882
• 分子式: C22H34N2O
• 平均质量: 342.51816
• 单一同位素质量: 342.26711372
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C2CCC2)CCOC)CCC1
• Canonical SMILES: COCCN(C1CCC1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H34N2O/c1-25-13-12-24(21-9-4-10-21)17-18-6-5-11-23(16-18)22-14-19-7-2-3-8-20(19)15-22/h2-3,7-8,18,21-22H,4-6,9-17H2,1H3
• InChIKey: AKWCMDHHMCOYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)cyclobutanamine
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)cyclobutanamine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)cyclobutanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3362148
• LogD (pH = 7.4): 0.05864608
• Log P: 3.6950808
• 摩尔折射率: 105.3615 cm^3
• 极化性: 41.230072 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: 3.54
• LOG S: -2.49
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6