(3R,4R)-1-[(6-ethoxypyridin-3-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 669087
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: [C@]1([C@@H](CN(CC1)Cc1cnc(cc1)OCC)C)(C1CCOCC1)O
• Canonical SMILES: CCOc1ccc(cn1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H30N2O3/c1-3-24-18-5-4-16(12-20-18)14-21-9-8-19(22,15(2)13-21)17-6-10-23-11-7-17/h4-5,12,15,17,22H,3,6-11,13-14H2,1-2H3/t15-,19+/m1/s1
• InChIKey: NFYUEWVTFWKTKA-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9819537
• LogD (pH = 7.4): 0.7920089
• Log P: 1.6335031
• 摩尔折射率: 95.2929 cm^3
• 极化性: 37.268154 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.9
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5