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

• ChemBase编号: 487828
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C18H30N4O3/c1-15-11-19-22(12-15)14-18(24)21-5-4-17(16(13-21)3-2-8-23)20-6-9-25-10-7-20/h11-12,16-17,23H,2-10,13-14H2,1H3/t16-,17+/m1/s1
• InChIKey: DCJYJSRHWACMTO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 3-{(3R*,4S*)-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3936052
• LogD (pH = 7.4): -0.69264233
• Log P: -0.22699197
• 摩尔折射率: 107.7755 cm^3
• 极化性: 37.29528 Å^3
• 极化表面积: 70.83 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: 1
• Log P: -0.23
• LOG S: -2.87
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6