3-methyl-1-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}butan-1-ol

• ChemBase编号: 820665
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(N1CCC(C(CC(C)C)O)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C17H27N3O2/c1-12(2)10-15(21)13-5-8-20(9-6-13)17(22)14-4-7-19-16(11-14)18-3/h4,7,11-13,15,21H,5-6,8-10H2,1-3H3,(H,18,19)
• InChIKey: NHTAIQNELVLJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}butan-1-ol
• IUPAC传统名: 3-methyl-1-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}butan-1-ol
• 别名: 3-methyl-1-{1-[2-(methylamino)isonicotinoyl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4808884
• LogD (pH = 7.4): 1.5688919
• Log P: 1.570147
• 摩尔折射率: 89.9149 cm^3
• 极化性: 33.5529 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.45
• LOG S: -2.67
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5