2-[(3-fluorophenyl)methyl]-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]morpholine

• ChemBase编号: 551050
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: N1(C2CCN(Cc3cnccc3)CC2)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28FN3O/c23-20-5-1-3-18(13-20)14-22-17-26(11-12-27-22)21-6-9-25(10-7-21)16-19-4-2-8-24-15-19/h1-5,8,13,15,21-22H,6-7,9-12,14,16-17H2
• InChIKey: HKGQLZIYLSMPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]morpholine
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]morpholine
• 别名: 2-(3-fluorobenzyl)-4-[1-(3-pyridinylmethyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9114062
• LogD (pH = 7.4): 1.4510448
• Log P: 2.720879
• 摩尔折射率: 106.2236 cm^3
• 极化性: 41.13644 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.46
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5