N-cyclopropyl-1-[1-(2-phenylacetyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 327848
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3ccccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cc1ccccc1)NC1CC1
• InChI: InChI=1S/C22H31N3O2/c26-21(15-17-5-2-1-3-6-17)24-13-10-20(11-14-24)25-12-4-7-18(16-25)22(27)23-19-8-9-19/h1-3,5-6,18-20H,4,7-16H2,(H,23,27)
• InChIKey: UFWFNUIREOGXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-phenylacetyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-phenylacetyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(phenylacetyl)-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): -1.9814003
• LogD (pH = 7.4): -0.65557206
• Log P: 1.3895259
• 摩尔折射率: 106.5903 cm^3
• 极化性: 41.54852 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: 2.64
• LOG S: -3.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5