2,2-dimethyl-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 382682
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(=O)(NCC1CCN(Cc2nc(ccc2)C)CC1)C(C)(C)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C18H29N3O/c1-14-6-5-7-16(20-14)13-21-10-8-15(9-11-21)12-19-17(22)18(2,3)4/h5-7,15H,8-13H2,1-4H3,(H,19,22)
• InChIKey: GBPRQOTVNZABTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}methyl)propanamide
• 别名: 2,2-dimethyl-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.657689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.011848217
• LogD (pH = 7.4): 1.7187968
• Log P: 2.1999738
• 摩尔折射率: 89.8591 cm^3
• 极化性: 35.302494 Å^3
• 极化表面积: 45.23 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: 1.45
• LOG S: -1.35
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5