1-(1-benzylpiperidin-4-yl)-N-cyclobutylpiperidine-3-carboxamide

• ChemBase编号: 831920
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccccc2)CCC1)NC1CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NC1CCC1
• InChI: InChI=1S/C22H33N3O/c26-22(23-20-9-4-10-20)19-8-5-13-25(17-19)21-11-14-24(15-12-21)16-18-6-2-1-3-7-18/h1-3,6-7,19-21H,4-5,8-17H2,(H,23,26)
• InChIKey: OFGZKFNPUNEGJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-cyclobutylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-cyclobutylpiperidine-3-carboxamide
• 别名: 1'-benzyl-N-cyclobutyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.929467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6820974
• LogD (pH = 7.4): -0.36454284
• Log P: 2.4973335
• 摩尔折射率: 106.8108 cm^3
• 极化性: 41.88497 Å^3
• 极化表面积: 35.58 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: 2.65
• LOG S: -2.79
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5