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

• ChemBase编号: 683864
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1c(ccn1C)NC(=O)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C18H31N5O3/c1-21-6-5-17(20-21)19-18(25)14-22-7-4-16(15(13-22)3-2-10-24)23-8-11-26-12-9-23/h5-6,15-16,24H,2-4,7-14H2,1H3,(H,19,20,25)/t15-,16+/m1/s1
• InChIKey: RGNRUJIVRYBTHP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.393851
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1964772
• LogD (pH = 7.4): -1.1473778
• Log P: -0.1351398
• 摩尔折射率: 113.6396 cm^3
• 极化性: 38.812824 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.89
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7