1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 601184
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H32N4O3/c1-22(11-17-3-2-4-21-10-17)15-20(26)24-13-18(9-19(14-24)16-25)12-23-5-7-27-8-6-23/h2-4,10,18-19,25H,5-9,11-16H2,1H3/t18-,19-/m1/s1
• InChIKey: XEBREIPSOVRLOO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: [(3R*,5R*)-1-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9371831
• LogD (pH = 7.4): -1.2327747
• Log P: -0.9043229
• 摩尔折射率: 105.6903 cm^3
• 极化性: 41.17087 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -0.96
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7