1-(1-benzoylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 548130
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3ccccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1)NC1CC1
• InChI: InChI=1S/C21H29N3O2/c25-20(22-18-8-9-18)17-7-4-12-24(15-17)19-10-13-23(14-11-19)21(26)16-5-2-1-3-6-16/h1-3,5-6,17-19H,4,7-15H2,(H,22,25)
• InChIKey: XXOZPUGJNVRETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzoylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzoylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-benzoyl-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.613807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9566524
• LogD (pH = 7.4): -0.61789757
• Log P: 1.4093604
• 摩尔折射率: 102.5389 cm^3
• 极化性: 39.49002 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: 0.72
• LOG S: -3.46
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4