(3R,4R)-1-[(2-ethylpyrimidin-4-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 465735
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1nc(ncc1)CC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccnc(n1)CC
• InChI: InChI=1S/C16H27N3O2/c1-4-15-17-8-5-14(18-15)12-19-9-6-16(20,7-10-21-3)13(2)11-19/h5,8,13,20H,4,6-7,9-12H2,1-3H3/t13-,16-/m1/s1
• InChIKey: ISPWZRQRWMXDRT-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-ethylpyrimidin-4-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2-ethylpyrimidin-4-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-ethyl-4-pyrimidinyl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8636842
• LogD (pH = 7.4): 0.6493296
• Log P: 0.8768035
• 摩尔折射率: 83.9333 cm^3
• 极化性: 32.666798 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -0.05
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6