3-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 317905
• 分子式: C14H20ClN3O
• 平均质量: 281.7811
• 单一同位素质量: 281.12948996
• SMILES: N1(Cc2c(Cl)cncc2)CCC(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCC1CCN(CC1)Cc1ccncc1Cl
• InChI: InChI=1S/C14H20ClN3O/c15-13-9-17-6-3-12(13)10-18-7-4-11(5-8-18)1-2-14(16)19/h3,6,9,11H,1-2,4-5,7-8,10H2,(H2,16,19)
• InChIKey: ZASKIOOLEOXKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: 3-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: 3-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.993106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1467804
• LogD (pH = 7.4): 0.59901553
• Log P: 1.200353
• 摩尔折射率: 76.6288 cm^3
• 极化性: 29.897797 Å^3
• 极化表面积: 59.22 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: 1
• Log P: 0.61
• LOG S: -1.78
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5