1-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 773097
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(c(nccc1)N)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccnc1N)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O/c20-19-17(8-4-10-21-19)14-22-11-5-9-16(13-22)18(23)12-15-6-2-1-3-7-15/h1-4,6-8,10,16H,5,9,11-14H2,(H2,20,21)
• InChIKey: UKNFPVGQZAPQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[(2-amino-3-pyridinyl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5318322
• LogD (pH = 7.4): 2.3028326
• Log P: 2.8554852
• 摩尔折射率: 93.9586 cm^3
• 极化性: 35.776463 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: 2.02
• LOG S: -2.17
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5