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

• ChemBase编号: 560315
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O3/c1-27-15-20(25)23-12-8-18(9-13-23)21(26)24-10-6-17(7-11-24)14-16-2-4-19(22)5-3-16/h2-5,17-18H,6-15H2,1H3
• InChIKey: RKYPQWSFALASIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-1-yl)-2-methoxyethanone
• 别名: 4-(4-fluorobenzyl)-1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8149215
• LogD (pH = 7.4): 1.8149222
• Log P: 1.8149222
• 摩尔折射率: 102.3132 cm^3
• 极化性: 39.214462 Å^3
• 极化表面积: 49.85 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: 2.62
• LOG S: -4.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5