(3R,4R)-4-cyclopropyl-1-[(5-ethylfuran-2-yl)methyl]-3-methylpiperidin-4-ol

• ChemBase编号: 727331
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2oc(cc2)CC)CC1)C)O
• Canonical SMILES: CCc1ccc(o1)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C16H25NO2/c1-3-14-6-7-15(19-14)11-17-9-8-16(18,12(2)10-17)13-4-5-13/h6-7,12-13,18H,3-5,8-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: VNTVSHGPICATME-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-[(5-ethylfuran-2-yl)methyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-[(5-ethylfuran-2-yl)methyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-[(5-ethyl-2-furyl)methyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.281097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7855212
• LogD (pH = 7.4): 0.93570006
• Log P: 2.198702
• 摩尔折射率: 76.6376 cm^3
• 极化性: 29.897932 Å^3
• 极化表面积: 36.61 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.21
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 4