1-(1-{6-[(2-hydroxyethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 506265
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)c2cnc(NCCO)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C18H27N3O3/c1-13(2)10-16(23)15-4-3-8-21(12-15)18(24)14-5-6-17(20-11-14)19-7-9-22/h5-6,11,13,15,22H,3-4,7-10,12H2,1-2H3,(H,19,20)
• InChIKey: LZKQXSHYEKVFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-[(2-hydroxyethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{6-[(2-hydroxyethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-[1-({6-[(2-hydroxyethyl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 15.585675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2985208
• LogD (pH = 7.4): 1.4196619
• Log P: 1.4214667
• 摩尔折射率: 95.128 cm^3
• 极化性: 35.48304 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.35
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7