1-[3-(1-methylpiperidin-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 373188
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(C(=O)O)(CCN(C(=O)CCC2CN(CCC2)C)CC1)c1ccccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-22-13-5-6-17(16-22)9-10-19(24)23-14-11-21(12-15-23,20(25)26)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3,(H,25,26)
• InChIKey: SRVIIULHILQHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methylpiperidin-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(1-methylpiperidin-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
• 别名: 1-[3-(1-methyl-3-piperidinyl)propanoyl]-4-phenyl-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9419718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3613903
• LogD (pH = 7.4): -0.35892776
• Log P: -0.3547249
• 摩尔折射率: 102.0626 cm^3
• 极化性: 39.736595 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.03
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5