1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 573949
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: C1(C(=O)O)(CN(C2CCN(C(=O)C3CC3)CC2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C1CCN(CC1)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H32N2O4/c1-25-13-3-9-19(18(23)24)8-2-10-21(14-19)16-6-11-20(12-7-16)17(22)15-4-5-15/h15-16H,2-14H2,1H3,(H,23,24)
• InChIKey: FNPHIXYKVLPKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1'-(cyclopropylcarbonyl)-3-(3-methoxypropyl)-1,4'-bipiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.538976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6302662
• LogD (pH = 7.4): -1.6270739
• Log P: -1.6267356
• 摩尔折射率: 95.7204 cm^3
• 极化性: 37.504585 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.73
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7