1-(1-cyclopentanecarbonylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 530661
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: N1(C(=O)C2CCCC2)CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CCCC1)NCCc1ccccc1
• InChI: InChI=1S/C25H37N3O2/c29-24(26-15-12-20-7-2-1-3-8-20)22-11-6-16-28(19-22)23-13-17-27(18-14-23)25(30)21-9-4-5-10-21/h1-3,7-8,21-23H,4-6,9-19H2,(H,26,29)
• InChIKey: LHURMXNNWOQZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentanecarbonylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopentanecarbonylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopentylcarbonyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.829678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6172971
• LogD (pH = 7.4): 0.6558153
• Log P: 2.7716894
• 摩尔折射率: 120.626 cm^3
• 极化性: 47.07766 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6