N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)cyclobutanamine

• ChemBase编号: 597362
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(C2CCC2)CCOC)CC1
• Canonical SMILES: COCCN(C1CCC1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H31FN2O/c1-24-14-13-23(19-6-4-7-19)15-17-9-11-22(12-10-17)16-18-5-2-3-8-20(18)21/h2-3,5,8,17,19H,4,6-7,9-16H2,1H3
• InChIKey: UBCYDJKFSHREMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)cyclobutanamine
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)cyclobutanamine
• 别名: N-{[1-(2-fluorobenzyl)-4-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): -2.7762606
• LogD (pH = 7.4): -0.2493744
• Log P: 3.4079092
• 摩尔折射率: 97.9419 cm^3
• 极化性: 38.044144 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -1.72
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7