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

• ChemBase编号: 424023
• 分子式: C23H34FN3O2
• 平均质量: 403.5333632
• 单一同位素质量: 403.26350556
• SMILES: N1(C2CCN(Cc3c(F)cccc3)CC2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1F)NCC1CCCO1
• InChI: InChI=1S/C23H34FN3O2/c24-22-6-2-1-4-19(22)17-26-11-9-20(10-12-26)27-13-7-18(8-14-27)23(28)25-16-21-5-3-15-29-21/h1-2,4,6,18,20-21H,3,5,7-17H2,(H,25,28)
• InChIKey: QLJCNTLHKNCGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(2-fluorobenzyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.813498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.333583
• LogD (pH = 7.4): -0.4395173
• Log P: 1.9925838
• 摩尔折射率: 113.6237 cm^3
• 极化性: 44.05395 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.79
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6