(3S,4S)-4-(3-methoxyphenyl)-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-3-ol

• ChemBase编号: 501293
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(CC(N2CCOCC2)(C)C)C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-20(2,22-9-11-25-12-10-22)15-21-8-7-18(19(23)14-21)16-5-4-6-17(13-16)24-3/h4-6,13,18-19,23H,7-12,14-15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: UIILAUBOJGCBIL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(3-methoxyphenyl)-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(3-methoxyphenyl)-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(3-methoxyphenyl)-1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.457362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5784684
• LogD (pH = 7.4): -0.18085496
• Log P: 1.8040333
• 摩尔折射率: 100.672 cm^3
• 极化性: 39.613777 Å^3
• 极化表面积: 45.17 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: 1.7
• LOG S: -2.19
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5