(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 787911
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: c1(c([nH]nc1C)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H27N3O2/c1-11-9-18(7-5-15(11,19)6-8-20-4)10-14-12(2)16-17-13(14)3/h11,19H,5-10H2,1-4H3,(H,16,17)/t11-,15-/m1/s1
• InChIKey: JAVAXBHMOMKBNH-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.316352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6904104
• LogD (pH = 7.4): -0.9651405
• Log P: 0.28389415
• 摩尔折射率: 81.9685 cm^3
• 极化性: 31.183504 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.6
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5