1-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}piperidine-4-carboxamide

• ChemBase编号: 352920
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)C)CCC(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H28FN3O2/c1-15(25)24-11-8-16(9-12-24)20(26)22-18-6-4-10-23(14-18)13-17-5-2-3-7-19(17)21/h2-3,5,7,16,18H,4,6,8-14H2,1H3,(H,22,26)
• InChIKey: QSOVOFNMCCHCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}piperidine-4-carboxamide
• 别名: 1-acetyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.030189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45638663
• LogD (pH = 7.4): 1.0407145
• Log P: 1.258292
• 摩尔折射率: 99.4194 cm^3
• 极化性: 38.26284 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4