2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 792289
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H34N4O3/c1-16(2)23-21(27)17-5-7-22-20(14-17)25-8-6-19(18(15-25)4-3-11-26)24-9-12-28-13-10-24/h5,7,14,16,18-19,26H,3-4,6,8-13,15H2,1-2H3,(H,23,27)/t18-,19+/m1/s1
• InChIKey: BVPGAPORAGAAJW-MOPGFXCFSA-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-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-N-isopropylpyridine-4-carboxamide
• 别名: 2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-N-isopropylisonicotinamide

理论计算性质

JChem

• Log P: 1.0458621
• 摩尔折射率: 111.8584 cm^3
• 极化性: 42.41698 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.418362
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1589627
• LogD (pH = 7.4): 0.5775892

Provided by Chembridge

• Log P: -1.74
• LOG S: -1.87
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2