4-(1-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 325449
• 分子式: C18H26ClFN2O
• 平均质量: 340.8632432
• 单一同位素质量: 340.17176936
• SMILES: N1(C(C2CCN(Cc3cc(c(cc3)Cl)F)CC2)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H26ClFN2O/c1-14(22-8-10-23-11-9-22)16-4-6-21(7-5-16)13-15-2-3-17(19)18(20)12-15/h2-3,12,14,16H,4-11,13H2,1H3
• InChIKey: PGAJNTXFQBNCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-{1-[1-(4-chloro-3-fluorobenzyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2392917
• LogD (pH = 7.4): 2.020785
• Log P: 3.3468707
• 摩尔折射率: 93.3843 cm^3
• 极化性: 36.26163 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4