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

• ChemBase编号: 648455
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2cnc(N(CCO)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)11-17(24)16-5-4-8-22(13-16)19(25)15-6-7-18(20-12-15)21(3)9-10-23/h6-7,12,14,16,23H,4-5,8-11,13H2,1-3H3
• InChIKey: PPQDEEKZKCHQSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9672488
• LogD (pH = 7.4): 2.0554738
• Log P: 2.0567324
• 摩尔折射率: 99.3628 cm^3
• 极化性: 37.319344 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 1.08
• LOG S: -2.66
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7