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

• ChemBase编号: 727237
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C20H30N2O4/c1-15-4-5-16(13-19(15)24)20(25)22-7-6-18(17(14-22)3-2-10-23)21-8-11-26-12-9-21/h4-5,13,17-18,23-24H,2-3,6-12,14H2,1H3/t17-,18+/m1/s1
• InChIKey: CCWOKOFAGSRRPL-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.210435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.929164
• LogD (pH = 7.4): 0.7600701
• Log P: 1.0293593
• 摩尔折射率: 102.0246 cm^3
• 极化性: 39.021427 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 0.04
• LOG S: -2.61
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5