N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-phenylpentanamide

• ChemBase编号: 618092
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCCCc2ccccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-24-16-13-21(14-17-24)25-15-7-11-20(18-25)23-22(26)12-6-5-10-19-8-3-2-4-9-19/h2-4,8-9,20-21H,5-7,10-18H2,1H3,(H,23,26)
• InChIKey: UDOGRLYOFMVQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-phenylpentanamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-phenylpentanamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 16.1368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9413099
• LogD (pH = 7.4): 0.71300936
• Log P: 2.8724487
• 摩尔折射率: 108.5689 cm^3
• 极化性: 42.545532 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.2
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7