[3-(cyclopropylmethyl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 711914
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: c1(c(onc1C)C)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(C)noc1C)CC1CC1
• InChI: InChI=1S/C16H26N2O2/c1-12-15(13(2)20-17-12)9-18-7-3-6-16(10-18,11-19)8-14-4-5-14/h14,19H,3-11H2,1-2H3
• InChIKey: AMJCHNYVBVTHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2552675
• LogD (pH = 7.4): 0.49273434
• Log P: 1.6351186
• 摩尔折射率: 80.5187 cm^3
• 极化性: 30.779327 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.73
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5