1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 421429
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)COc1ccc(nc1CC)C
• InChI: InChI=1S/C19H31N3O3/c1-5-17-18(7-6-14(2)20-17)25-13-19(24)22-10-15(9-21(3)4)8-16(11-22)12-23/h6-7,15-16,23H,5,8-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: OFBZKRBRNKGUKG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: ((3R*,5R*)-5-[(dimethylamino)methyl]-1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.400186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8206768
• LogD (pH = 7.4): -1.9348841
• Log P: 0.17838567
• 摩尔折射率: 98.3462 cm^3
• 极化性: 38.365726 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.45
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7