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

• ChemBase编号: 667213
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3cc(F)ccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cc1cccc(c1)F)NC1CC1
• InChI: InChI=1S/C22H30FN3O2/c23-18-5-1-3-16(13-18)14-21(27)25-11-8-20(9-12-25)26-10-2-4-17(15-26)22(28)24-19-6-7-19/h1,3,5,13,17,19-20H,2,4,6-12,14-15H2,(H,24,28)
• InChIKey: FASLPTCCPVTAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(3-fluorophenyl)acetyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8386983
• LogD (pH = 7.4): -0.51287013
• Log P: 1.5322278
• 摩尔折射率: 106.8067 cm^3
• 极化性: 41.21584 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: 2.91
• LOG S: -3.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5