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

• ChemBase编号: 427213
• 分子式: C20H29ClN2O4
• 平均质量: 396.90826
• 单一同位素质量: 396.1815851
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H29ClN2O4/c21-17-12-15(3-4-19(17)25)13-20(26)23-6-5-18(16(14-23)2-1-9-24)22-7-10-27-11-8-22/h3-4,12,16,18,24-25H,1-2,5-11,13-14H2/t16-,18+/m1/s1
• InChIKey: FXESTDVYFZYVLB-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.127337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8661295
• LogD (pH = 7.4): 0.7260732
• Log P: 0.79902524
• 摩尔折射率: 105.8396 cm^3
• 极化性: 41.22183 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: 0.75
• LOG S: -2.15
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6