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

• ChemBase编号: 711977
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)cc2c(cc1O)cccc2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C23H30N2O4/c26-11-3-6-19-16-25(8-7-21(19)24-9-12-29-13-10-24)23(28)20-14-17-4-1-2-5-18(17)15-22(20)27/h1-2,4-5,14-15,19,21,26-27H,3,6-13,16H2/t19-,21+/m1/s1
• InChIKey: BQJQAOLXTXUEAC-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.121082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23404785
• LogD (pH = 7.4): 1.814974
• Log P: 1.8769616
• 摩尔折射率: 113.4336 cm^3
• 极化性: 44.746815 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: 1.16
• LOG S: -2.52
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5