2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 739143
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(N2C[C@H]([C@@](CC2)(CCOC)O)C)nc2c(cc1C#N)CCCC2
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C19H27N3O2/c1-14-13-22(9-7-19(14,23)8-10-24-2)18-16(12-20)11-15-5-3-4-6-17(15)21-18/h11,14,23H,3-10,13H2,1-2H3/t14-,19-/m1/s1
• InChIKey: GPYSCQLETHYSDC-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.404093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3684201
• LogD (pH = 7.4): 2.3744004
• Log P: 2.3744771
• 摩尔折射率: 95.3624 cm^3
• 极化性: 36.043716 Å^3
• 极化表面积: 69.38 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.17
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4