N-({1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase编号: 322871
• 分子式: C17H26ClN3O
• 平均质量: 323.86084
• 单一同位素质量: 323.17644015
• SMILES: N1(Cc2c(Cl)cncc2)CC(CNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCCN(C1)Cc1ccncc1Cl
• InChI: InChI=1S/C17H26ClN3O/c1-17(2,3)16(22)20-9-13-5-4-8-21(11-13)12-14-6-7-19-10-15(14)18/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3,(H,20,22)
• InChIKey: LDJJVJSQEFAEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-({1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-({1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

理论计算性质

Provided by Chembridge

• Log P: 1.79
• LOG S: -3.09
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 90.4958 cm^3
• 极化性: 35.414936 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
• Acid pKa: 14.957126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5985404
• LogD (pH = 7.4): 2.25326
• Log P: 2.632733