2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-5-methoxyphenol

• ChemBase编号: 843898
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: C(=O)(c1c(cc(cc1)OC)O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(cc1O)OC
• InChI: InChI=1S/C20H30N2O5/c1-26-16-4-5-17(19(24)13-16)20(25)22-7-6-18(15(14-22)3-2-10-23)21-8-11-27-12-9-21/h4-5,13,15,18,23-24H,2-3,6-12,14H2,1H3/t15-,18+/m1/s1
• InChIKey: VRCVNFHDXGRNRX-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-5-methoxyphenol
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]-5-methoxyphenol
• 别名: 2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]carbonyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.238838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9305885
• LogD (pH = 7.4): 0.6772997
• Log P: 0.7845563
• 摩尔折射率: 103.4466 cm^3
• 极化性: 39.795723 Å^3
• 极化表面积: 82.47 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: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.87
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6