4-(5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}pyrimidin-2-yl)morpholine

• ChemBase编号: 517492
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1(ncc(C(=O)N2CCC(Cc3c(F)cccc3)CC2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN4O2/c22-19-4-2-1-3-17(19)13-16-5-7-25(8-6-16)20(27)18-14-23-21(24-15-18)26-9-11-28-12-10-26/h1-4,14-16H,5-13H2
• InChIKey: NBRWYPAAWATFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-2-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7744672
• LogD (pH = 7.4): 2.7745166
• Log P: 2.774517
• 摩尔折射率: 106.6462 cm^3
• 极化性: 39.379257 Å^3
• 极化表面积: 58.56 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: 2.33
• LOG S: -3.99
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4