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

• ChemBase编号: 753682
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CC1)CCCF
• Canonical SMILES: FCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H34FN3O/c23-12-5-14-25-16-10-21(11-17-25)26-15-4-8-20(18-26)22(27)24-13-9-19-6-2-1-3-7-19/h1-3,6-7,20-21H,4-5,8-18H2,(H,24,27)
• InChIKey: ZXQLVJLNBAXKBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.02097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1813562
• LogD (pH = 7.4): -0.850453
• Log P: 2.136811
• 摩尔折射率: 109.2192 cm^3
• 极化性: 42.274208 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.51
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8