4-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 334332
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C17H27N3O2/c1-13-11-20(7-5-17(13,21)6-8-22-4)12-15-9-16(10-18)19(3)14(15)2/h9,13,21H,5-8,11-12H2,1-4H3/t13-,17-/m1/s1
• InChIKey: YHNJMXDKTUSLIE-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.40562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0019069
• LogD (pH = 7.4): -0.2637547
• Log P: 0.92799747
• 摩尔折射率: 88.9442 cm^3
• 极化性: 33.91574 Å^3
• 极化表面积: 61.42 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: 1
• Log P: 0.41
• LOG S: -1.03
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5