4-(1-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 551928
• 分子式: C18H25ClF2N2O
• 平均质量: 358.8537064
• 单一同位素质量: 358.16234755
• SMILES: c1(c(c(ccc1F)Cl)F)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C18H25ClF2N2O/c1-13(23-8-10-24-11-9-23)14-4-6-22(7-5-14)12-15-17(20)3-2-16(19)18(15)21/h2-3,13-14H,4-12H2,1H3
• InChIKey: XSDGKNLPPPPSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-{1-[1-(3-chloro-2,6-difluorobenzyl)-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): -0.31925303
• LogD (pH = 7.4): 2.3842096
• Log P: 3.4895725
• 摩尔折射率: 93.6007 cm^3
• 极化性: 35.96836 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: 3.11
• LOG S: -3.46
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4