3-[(3R,4S)-1-(2-methylpyridin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 681957
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)c1cc(ncc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H29N3O2/c1-15-13-17(4-6-19-15)21-7-5-18(16(14-21)3-2-10-22)20-8-11-23-12-9-20/h4,6,13,16,18,22H,2-3,5,7-12,14H2,1H3/t16-,18+/m1/s1
• InChIKey: BLPHOCQRWVTHSS-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-methylpyridin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-methylpyridin-4-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-methylpyridin-4-yl)-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): -3.0711167
• LogD (pH = 7.4): -1.129923
• Log P: 0.73507535
• 摩尔折射率: 92.9939 cm^3
• 极化性: 35.80846 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.14
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5