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

• ChemBase编号: 380884
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCc1ccco1
• InChI: InChI=1S/C25H35N3O2/c29-25(26-20-24-9-5-19-30-24)22-10-17-28(18-11-22)23-12-15-27(16-13-23)14-4-8-21-6-2-1-3-7-21/h1-3,5-7,9,19,22-23H,4,8,10-18,20H2,(H,26,29)
• InChIKey: XVMDHLBETRAOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(2-furylmethyl)-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 极化性: 47.14355 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.839481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.541437
• LogD (pH = 7.4): -0.023850523
• Log P: 2.9492424
• 摩尔折射率: 121.5121 cm^3

Provided by Chembridge

• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.26