1-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}piperidine-4-carboxamide

• ChemBase编号: 516725
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N3O3/c24-22(27)17-8-12-26(13-9-17)23(28)18-4-3-7-21(16-18)29-20-10-14-25(15-11-20)19-5-1-2-6-19/h3-4,7,16-17,19-20H,1-2,5-6,8-15H2,(H2,24,27)
• InChIKey: CGLIQZDOUJDCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}piperidine-4-carboxamide
• 别名: 1-{3-[(1-cyclopentyl-4-piperidinyl)oxy]benzoyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.664308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6213255
• LogD (pH = 7.4): -0.32846227
• Log P: 1.761243
• 摩尔折射率: 113.4614 cm^3
• 极化性: 43.852203 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -3.05
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5