[(3S,5R)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 852906
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1c(coc1C)CN1C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H](C1)CN1CCCC1)Cc1coc(n1)C
• InChI: InChI=1S/C16H27N3O2/c1-13-17-16(12-21-13)10-19-8-14(6-15(9-19)11-20)7-18-4-2-3-5-18/h12,14-15,20H,2-11H2,1H3/t14-,15+/m1/s1
• InChIKey: MFBROPLOMWVHOK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1413713
• LogD (pH = 7.4): -2.6520267
• Log P: -0.034317404
• 摩尔折射率: 83.2414 cm^3
• 极化性: 32.384136 Å^3
• 极化表面积: 52.74 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: -0.24
• LOG S: -1.16
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5