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

• ChemBase编号: 448582
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)ccnc1OC)C#N
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C19H28N4O3/c1-25-19-16(13-20)18(4-6-21-19)23-7-5-17(15(14-23)3-2-10-24)22-8-11-26-12-9-22/h4,6,15,17,24H,2-3,5,7-12,14H2,1H3/t15-,17+/m1/s1
• InChIKey: AUUSNGNSKPDISJ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3218583
• LogD (pH = 7.4): 0.39509267
• Log P: 0.89658767
• 摩尔折射率: 100.9007 cm^3
• 极化性: 38.419197 Å^3
• 极化表面积: 81.85 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.04
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 6