[3-(2-methoxyethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 688812
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C19H28N2O3/c1-24-12-9-19(14-22)8-4-11-21(13-19)18(23)16-7-2-5-15-6-3-10-20-17(15)16/h2,5,7,20,22H,3-4,6,8-14H2,1H3
• InChIKey: GQCJIEQDHFPDKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol
• 别名: [3-(2-methoxyethyl)-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8406422
• LogD (pH = 7.4): 1.8420409
• Log P: 1.8420588
• 摩尔折射率: 97.1015 cm^3
• 极化性: 36.18101 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.87
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5