3-[1-(5-phenylpentanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 720122
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(=O)CCCCc2ccccc2)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c29-24(27-20-23-10-6-16-26-19-23)13-12-22-14-17-28(18-15-22)25(30)11-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10,16,19,22H,4-5,9,11-15,17-18,20H2,(H,27,29)
• InChIKey: YVDAXBRTXPUNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-phenylpentanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(5-phenylpentanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(5-phenylpentanoyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.3525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.142385
• LogD (pH = 7.4): 3.2139108
• Log P: 3.2149246
• 摩尔折射率: 119.5168 cm^3
• 极化性: 46.41866 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 10