1-(4-{[(3R,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 552190
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C[C@@H](CN2CCOCC2)C[C@H](C1)CO)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H30N2O3/c1-16(24)20-4-2-17(3-5-20)11-22-13-18(10-19(14-22)15-23)12-21-6-8-25-9-7-21/h2-5,18-19,23H,6-15H2,1H3/t18-,19-/m1/s1
• InChIKey: SLJHKUDPYFTEGR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3R,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3R,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(4-{[(3R*,5S*)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.344254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8190534
• LogD (pH = 7.4): -0.39597043
• Log P: 0.7526042
• 摩尔折射率: 100.5498 cm^3
• 极化性: 39.06438 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -1.55
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6