(3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 424861
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: [C@]1([C@@H](CN(CC1)Cc1cnc(N(C)C)cc1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H31N3O2/c1-15-13-22(14-16-4-5-18(20-12-16)21(2)3)9-8-19(15,23)17-6-10-24-11-7-17/h4-5,12,15,17,23H,6-11,13-14H2,1-3H3/t15-,19+/m1/s1
• InChIKey: ZMHAVQOPKSKDHL-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-{[6-(dimethylamino)-3-pyridinyl]methyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3446946
• LogD (pH = 7.4): 0.4286091
• Log P: 1.5424103
• 摩尔折射率: 98.5097 cm^3
• 极化性: 37.72676 Å^3
• 极化表面积: 48.83 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: 1.04
• LOG S: -1.51
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4