(4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 402684
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C1([C@](CCN(C1)Cc1cc(N2CCOCC2)ccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-19(2)15-21(8-7-20(19,23)16-24-3)14-17-5-4-6-18(13-17)22-9-11-25-12-10-22/h4-6,13,23H,7-12,14-16H2,1-3H3/t20-/m1/s1
• InChIKey: SSHHUUDSTMGOSS-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-(3-morpholin-4-ylbenzyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0989375
• LogD (pH = 7.4): 0.58579814
• Log P: 1.970714
• 摩尔折射率: 101.5205 cm^3
• 极化性: 39.317707 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.65
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5