(3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 721059
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: n1c(cc(o1)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)C(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C18H30N2O3/c1-13(2)17-10-16(23-19-17)12-20-7-6-18(21,14(3)11-20)15-4-8-22-9-5-15/h10,13-15,21H,4-9,11-12H2,1-3H3/t14-,18+/m1/s1
• InChIKey: UMLUYUTUWFZTHP-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(3-isopropyl-5-isoxazolyl)methyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75823057
• LogD (pH = 7.4): 1.0068316
• Log P: 1.7170202
• 摩尔折射率: 91.0369 cm^3
• 极化性: 35.238396 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.44
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4