3-ethyl-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 665177
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(C(=O)O)(CN(C(=O)CN2Cc3c(CC2)cccc3)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)CN1CCc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c1-2-19(18(23)24)9-5-10-21(14-19)17(22)13-20-11-8-15-6-3-4-7-16(15)12-20/h3-4,6-7H,2,5,8-14H2,1H3,(H,23,24)
• InChIKey: GLKNWSDTVJNRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-3-ethyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1172466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28388003
• LogD (pH = 7.4): -0.6165567
• Log P: -0.29023328
• 摩尔折射率: 92.9404 cm^3
• 极化性: 35.97812 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: 2.98
• LOG S: -4.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4