1-(2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 515386
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(onc1C)C)CN1CC(=CCC1)C1N(C(=O)COC)CCCC1
• Canonical SMILES: COCC(=O)N1CCCCC1C1=CCCN(C1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H29N3O3/c1-14-17(15(2)25-20-14)12-21-9-6-7-16(11-21)18-8-4-5-10-22(18)19(23)13-24-3/h7,18H,4-6,8-13H2,1-3H3
• InChIKey: OGUKOAVNMBWTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}piperidin-1-yl)-2-methoxyethanone
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-5-[1-(methoxyacetyl)piperidin-2-yl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 19.764343
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5550634
• LogD (pH = 7.4): 0.2062349
• Log P: 0.8887141
• 摩尔折射率: 99.2088 cm^3
• 极化性: 37.3563 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.42
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5