N-cyclopropyl-1-[1-(2,2-diphenylethyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 390714
• 分子式: C28H37N3O
• 平均质量: 431.61288
• 单一同位素质量: 431.29366282
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(CC(c3ccccc3)c3ccccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CC(c1ccccc1)c1ccccc1)NC1CC1
• InChI: InChI=1S/C28H37N3O/c32-28(29-25-11-12-25)24-13-19-31(20-14-24)26-15-17-30(18-16-26)21-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,24-27H,11-21H2,(H,29,32)
• InChIKey: VFQMXDKMWPYKJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.848408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.073621
• LogD (pH = 7.4): 0.367895
• Log P: 3.6842954
• 摩尔折射率: 131.6854 cm^3
• 极化性: 51.42998 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.43
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7