1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 727837
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)C1CCN(CC1)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H31N3O4/c1-4-8-18(16(23)24)9-5-10-21(13-18)15(22)14-6-11-20(12-7-14)17(25)19(2)3/h14H,4-13H2,1-3H3,(H,23,24)
• InChIKey: LBCHWWWUKVDULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-3-propylpiperidine-3-carboxylic acid
• 别名: 1-({1-[(dimethylamino)carbonyl]piperidin-4-yl}carbonyl)-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5499706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07651895
• LogD (pH = 7.4): -1.8495934
• Log P: 0.9185603
• 摩尔折射率: 94.6578 cm^3
• 极化性: 36.55077 Å^3
• 极化表面积: 81.16 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: 1.83
• LOG S: -3.34
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4