{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 781138
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1c(noc1C1CCCC1)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H27N3O2/c1-2-8-17(13-21)9-5-10-20(12-17)11-15-18-16(22-19-15)14-6-3-4-7-14/h2,14,21H,1,3-13H2
• InChIKey: CBYCCSWTMMSQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.061492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0233684
• LogD (pH = 7.4): 2.858169
• Log P: 2.8918002
• 摩尔折射率: 87.8019 cm^3
• 极化性: 33.429554 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.58
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6