3-ethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 852724
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(C1(CCN(CC1)C)c1ccccc1)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)C1(CCN(CC1)C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H30N2O3/c1-3-20(19(25)26)10-7-13-23(16-20)18(24)21(11-14-22(2)15-12-21)17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-16H2,1-2H3,(H,25,26)
• InChIKey: PLWANEFWGNRNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.137051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08286584
• LogD (pH = 7.4): 0.08092451
• Log P: 0.09275959
• 摩尔折射率: 101.9115 cm^3
• 极化性: 39.736748 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.19
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4