2-(2-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 842843
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)Cc2c(O)cccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C20H30N2O4/c23-11-3-5-17-15-22(8-7-18(17)21-9-12-26-13-10-21)20(25)14-16-4-1-2-6-19(16)24/h1-2,4,6,17-18,23-24H,3,5,7-15H2/t17-,18+/m1/s1
• InChIKey: ZJPMVYGFSFXFPQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 2-{2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.296831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4782645
• LogD (pH = 7.4): 0.21711148
• Log P: 0.49543208
• 摩尔折射率: 101.0348 cm^3
• 极化性: 39.30933 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 0.19
• LOG S: -2.73
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6