(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-ol

• ChemBase编号: 503979
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C21H30N2O3/c1-15-14-23(11-9-21(15,25)17-7-12-26-13-8-17)20(24)18-6-2-4-16-5-3-10-22-19(16)18/h2,4,6,15,17,22,25H,3,5,7-14H2,1H3/t15-,21+/m1/s1
• InChIKey: PFGFAMMNTAOHGH-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0199955
• LogD (pH = 7.4): 2.0213943
• Log P: 2.0214121
• 摩尔折射率: 104.358 cm^3
• 极化性: 39.134457 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2