2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 821210
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)nc(ccc1C#N)C(C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nc(ccc1C#N)C(C)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)19-6-5-17(14-22)21(23-19)25-8-7-20(18(15-25)4-3-11-26)24-9-12-27-13-10-24/h5-6,16,18,20,26H,3-4,7-13,15H2,1-2H3/t18-,20+/m1/s1
• InChIKey: IAFQOHPOXRUQCN-QUCCMNQESA-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]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-6-isopropylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-6-isopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28334838
• LogD (pH = 7.4): 1.9785972
• Log P: 2.4291513
• 摩尔折射率: 108.2304 cm^3
• 极化性: 41.329334 Å^3
• 极化表面积: 72.62 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: 1.65
• LOG S: -2.58
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6