N-[1-(2-fluorophenyl)propan-2-yl]-1-(morpholin-4-ylmethyl)cyclopentan-1-amine

• ChemBase编号: 726258
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: C1(NC(Cc2c(F)cccc2)C)(CN2CCOCC2)CCCC1
• Canonical SMILES: CC(NC1(CCCC1)CN1CCOCC1)Cc1ccccc1F
• InChI: InChI=1S/C19H29FN2O/c1-16(14-17-6-2-3-7-18(17)20)21-19(8-4-5-9-19)15-22-10-12-23-13-11-22/h2-3,6-7,16,21H,4-5,8-15H2,1H3
• InChIKey: AFVDTAJCLKCHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-fluorophenyl)propan-2-yl]-1-(morpholin-4-ylmethyl)cyclopentan-1-amine
• IUPAC传统名: N-[1-(2-fluorophenyl)propan-2-yl]-1-(morpholin-4-ylmethyl)cyclopentan-1-amine
• 别名: N-[2-(2-fluorophenyl)-1-methylethyl]-1-(morpholin-4-ylmethyl)cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.024709864
• LogD (pH = 7.4): 0.92191267
• Log P: 3.4581475
• 摩尔折射率: 92.0926 cm^3
• 极化性: 36.128754 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -3.92
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6