1-(furan-2-ylmethyl)-N-[1-(2-phenylethyl)piperidin-3-yl]piperidine-4-carboxamide

• ChemBase编号: 507723
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c28-24(21-11-15-27(16-12-21)19-23-9-5-17-29-23)25-22-8-4-13-26(18-22)14-10-20-6-2-1-3-7-20/h1-3,5-7,9,17,21-22H,4,8,10-16,18-19H2,(H,25,28)
• InChIKey: PSWDTEXPIGEWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[1-(2-phenylethyl)piperidin-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[1-(2-phenylethyl)piperidin-3-yl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[1-(2-phenylethyl)-3-piperidinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.535806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5617385
• LogD (pH = 7.4): 0.9740278
• Log P: 2.9620767
• 摩尔折射率: 116.6903 cm^3
• 极化性: 45.298973 Å^3
• 极化表面积: 48.72 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: 3.1
• LOG S: -3.12
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7