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

• ChemBase编号: 822696
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2cnc(N(CCOC)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: COCCN(c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)12-18(24)17-6-5-9-23(14-17)20(25)16-7-8-19(21-13-16)22(3)10-11-26-4/h7-8,13,15,17H,5-6,9-12,14H2,1-4H3
• InChIKey: BWFZWYIQASNSRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919292
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.610392
• LogD (pH = 7.4): 2.6986005
• Log P: 2.699859
• 摩尔折射率: 104.114 cm^3
• 极化性: 39.228558 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.33
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8