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

• ChemBase编号: 795433
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(onc1C)C)CN1CC(=CCC1)CN1CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)CC1=CCCN(C1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H30N4O2/c1-14-19(15(2)25-21-14)13-23-8-4-5-17(12-23)11-22-9-6-18(7-10-22)20-16(3)24/h5,18H,4,6-13H2,1-3H3,(H,20,24)
• InChIKey: IOORVEGWJVLUIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.93114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.073212
• LogD (pH = 7.4): -1.4591124
• Log P: -0.04416754
• 摩尔折射率: 101.4976 cm^3
• 极化性: 38.179203 Å^3
• 极化表面积: 61.61 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: 1
• Log P: -0.59
• LOG S: -2.53
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5