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

• ChemBase编号: 708103
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1ccc(cc1)F)NC1CC1
• InChI: InChI=1S/C22H30FN3O2/c23-18-3-1-16(2-4-18)15-21(27)26-13-9-20(10-14-26)25-11-7-17(8-12-25)22(28)24-19-5-6-19/h1-4,17,19-20H,5-15H2,(H,24,28)
• InChIKey: IWWSTILUSSVDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[(4-fluorophenyl)acetyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9331669
• LogD (pH = 7.4): -0.47635204
• Log P: 1.3763204
• 摩尔折射率: 106.9607 cm^3
• 极化性: 41.215855 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.78
• LOG S: -3.58
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5