1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 835826
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOc3ccccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCOc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c27-22(24-12-16-29-21-6-2-1-3-7-21)19-5-4-13-26(17-19)20-10-14-25(15-11-20)23(28)18-8-9-18/h1-3,6-7,18-20H,4-5,8-17H2,(H,24,27)
• InChIKey: PNWBGGCIZGMMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(2-phenoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.55107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8755187
• LogD (pH = 7.4): -0.6024063
• Log P: 1.5134673
• 摩尔折射率: 112.6086 cm^3
• 极化性: 44.070927 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7