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

• ChemBase编号: 531358
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: n1c(occ1CN1CC(CC2CC2)(CO)CCC1)C(C)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1coc(n1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H28N2O2/c1-13(2)16-18-15(10-21-16)9-19-7-3-6-17(11-19,12-20)8-14-4-5-14/h10,13-14,20H,3-9,11-12H2,1-2H3
• InChIKey: HZPCTPUCGHJZHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.070781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52130836
• LogD (pH = 7.4): 2.0711794
• Log P: 2.329592
• 摩尔折射率: 83.1648 cm^3
• 极化性: 32.695377 Å^3
• 极化表面积: 49.5 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.87
• 极化表面积: 49.5 Å^2