{3-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 430326
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C15H23N3O2/c1-3-15(11-19)6-4-8-18(10-15)14(20)12-5-7-17-13(9-12)16-2/h5,7,9,19H,3-4,6,8,10-11H2,1-2H3,(H,16,17)
• InChIKey: MIDPKRIKRHWGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl}methanol
• 别名: {3-ethyl-1-[2-(methylamino)isonicotinoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7888846
• LogD (pH = 7.4): 0.8766868
• Log P: 0.8779388
• 摩尔折射率: 80.6676 cm^3
• 极化性: 29.875736 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.85
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4