4-[(1-{[1-(2-fluorophenyl)cyclopropyl]methyl}piperidin-4-yl)methyl]morpholine

• ChemBase编号: 486097
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: C1(CC1)(c1c(F)cccc1)CN1CCC(CN2CCOCC2)CC1
• Canonical SMILES: Fc1ccccc1C1(CC1)CN1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C20H29FN2O/c21-19-4-2-1-3-18(19)20(7-8-20)16-23-9-5-17(6-10-23)15-22-11-13-24-14-12-22/h1-4,17H,5-16H2
• InChIKey: AABNQHOWTYITOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[1-(2-fluorophenyl)cyclopropyl]methyl}piperidin-4-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[1-(2-fluorophenyl)cyclopropyl]methyl}piperidin-4-yl)methyl]morpholine
• 别名: 4-[(1-{[1-(2-fluorophenyl)cyclopropyl]methyl}-4-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4448662
• LogD (pH = 7.4): 0.9205351
• Log P: 2.89416
• 摩尔折射率: 95.9832 cm^3
• 极化性: 37.239677 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -1.73
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5