1-{1-[6-(4-methoxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 476932
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)c2cnc(N3CCC(CC3)OC)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)13-20(26)18-5-4-10-25(15-18)22(27)17-6-7-21(23-14-17)24-11-8-19(28-3)9-12-24/h6-7,14,16,18-19H,4-5,8-13,15H2,1-3H3
• InChIKey: SUHCWNZRBUKHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(4-methoxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(4-methoxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(4-methoxypiperidin-1-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.919304
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6209466
• LogD (pH = 7.4): 2.7067995
• Log P: 2.7080204
• 摩尔折射率: 111.546 cm^3
• 极化性: 42.18166 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.27
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6