3-(3-methoxypropyl)-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidine-3-carboxylic acid

• ChemBase编号: 640787
• 分子式: C18H34N2O4
• 平均质量: 342.47356
• 单一同位素质量: 342.25185758
• SMILES: C1(C(=O)O)(CN(CC(N2CCOCC2)(C)C)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)CC(N1CCOCC1)(C)C)C(=O)O
• InChI: InChI=1S/C18H34N2O4/c1-17(2,20-9-12-24-13-10-20)14-19-8-4-6-18(15-19,16(21)22)7-5-11-23-3/h4-15H2,1-3H3,(H,21,22)
• InChIKey: DYKXLQXJAPGKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[2-methyl-2-(4-morpholinyl)propyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6507375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2025443
• LogD (pH = 7.4): -1.1634266
• Log P: -1.1638505
• 摩尔折射率: 94.7495 cm^3
• 极化性: 37.385506 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.81
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8