4-(1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 425944
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(F)cccc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H32FN3O2/c23-21-6-2-1-4-18(21)16-24-10-7-20(8-11-24)26-9-3-5-19(17-26)22(27)25-12-14-28-15-13-25/h1-2,4,6,19-20H,3,5,7-17H2
• InChIKey: OWCPJVOEFRJWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-(2-fluorobenzyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6400793
• LogD (pH = 7.4): -0.893829
• Log P: 1.7350779
• 摩尔折射率: 109.1862 cm^3
• 极化性: 42.21487 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: 2.39
• LOG S: -4.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4