3-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-2-yl}propanoic acid

• ChemBase编号: 480077
• 分子式: C14H18Cl2N2O2
• 平均质量: 317.21092
• 单一同位素质量: 316.07453319
• SMILES: c1(CN2C(CCC(=O)O)CCCC2)c(Cl)cncc1Cl
• Canonical SMILES: OC(=O)CCC1CCCCN1Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C14H18Cl2N2O2/c15-12-7-17-8-13(16)11(12)9-18-6-2-1-3-10(18)4-5-14(19)20/h7-8,10H,1-6,9H2,(H,19,20)
• InChIKey: LTIZSILIEFXDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-2-yl}propanoic acid
• IUPAC传统名: 3-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-2-yl}propanoic acid
• 别名: 3-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5223632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10849227
• LogD (pH = 7.4): -0.06136163
• Log P: 0.10471885
• 摩尔折射率: 79.4046 cm^3
• 极化性: 31.154427 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.9
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5