1-(4-fluoropiperidin-1-yl)-2-{4-[(4-phenylphenyl)methyl]morpholin-3-yl}ethan-1-one

• ChemBase编号: 429781
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: C(=O)(CC1N(Cc2ccc(c3ccccc3)cc2)CCOC1)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)C(=O)CC1COCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H29FN2O2/c25-22-10-12-26(13-11-22)24(28)16-23-18-29-15-14-27(23)17-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-9,22-23H,10-18H2
• InChIKey: KVYURHNHGQYQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoropiperidin-1-yl)-2-{4-[(4-phenylphenyl)methyl]morpholin-3-yl}ethan-1-one
• IUPAC传统名: 1-(4-fluoropiperidin-1-yl)-2-{4-[(4-phenylphenyl)methyl]morpholin-3-yl}ethanone
• 别名: 4-(4-biphenylylmethyl)-3-[2-(4-fluoro-1-piperidinyl)-2-oxoethyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1376987
• LogD (pH = 7.4): 2.6990452
• Log P: 2.9676914
• 摩尔折射率: 112.9134 cm^3
• 极化性: 45.01958 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5