1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 519756
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C18H29N3O3/c1-15-12-21(10-6-18(15,23)7-11-24-3)17(22)14-20(2)13-16-4-8-19-9-5-16/h4-5,8-9,15,23H,6-7,10-14H2,1-3H3/t15-,18-/m1/s1
• InChIKey: OBLHGTPCTZUVKQ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8220035
• LogD (pH = 7.4): -0.55946434
• Log P: -0.45050094
• 摩尔折射率: 94.0832 cm^3
• 极化性: 36.68869 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: 0.28
• LOG S: -1.9
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7