4-(1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 508257
• 分子式: C23H34FN3O3
• 平均质量: 419.5327632
• 单一同位素质量: 419.25842018
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(Cc3c(ccc(c3)OC)F)CC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1)F
• InChI: InChI=1S/C23H34FN3O3/c1-29-21-2-3-22(24)19(16-21)17-25-8-6-20(7-9-25)26-10-4-18(5-11-26)23(28)27-12-14-30-15-13-27/h2-3,16,18,20H,4-15,17H2,1H3
• InChIKey: HNMWQAISDKTDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• 别名: 1'-(2-fluoro-5-methoxybenzyl)-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.627219
• LogD (pH = 7.4): -0.8991836
• Log P: 1.4214991
• 摩尔折射率: 115.8034 cm^3
• 极化性: 44.744816 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -0.58
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4