(3S)-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 332230
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1(C(=O)CCc2ccncc2)C[C@@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@H]1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C14H18N2O3/c17-13(4-3-11-5-7-15-8-6-11)16-9-1-2-12(10-16)14(18)19/h5-8,12H,1-4,9-10H2,(H,18,19)/t12-/m0/s1
• InChIKey: DYKLXPBFSCGHIA-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S)-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: (3S)-1-(3-pyridin-4-ylpropanoyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.05195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64198035
• LogD (pH = 7.4): -2.2664027
• Log P: -0.35176408
• 摩尔折射率: 69.6532 cm^3
• 极化性: 27.02247 Å^3
• 极化表面积: 70.5 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: 0.49
• LOG S: -0.23
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4