4-(1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 503382
• 分子式: C22H31ClFN3O2
• 平均质量: 423.9518432
• 单一同位素质量: 423.20888315
• SMILES: c1(CN2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C22H31ClFN3O2/c23-20-2-1-3-21(24)19(20)16-25-8-6-18(7-9-25)26-10-4-17(5-11-26)22(28)27-12-14-29-15-13-27/h1-3,17-18H,4-16H2
• InChIKey: DZWGBLMLMHYZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• 别名: 1'-(2-chloro-6-fluorobenzyl)-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5677246
• LogD (pH = 7.4): -0.102788344
• Log P: 2.1832151
• 摩尔折射率: 114.145 cm^3
• 极化性: 44.114143 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.16
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4