3-[(3R,4S)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 621038
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n12c(nc(c1)CN1C[C@H]([C@@H](N3CCOCC3)CC1)CCCO)ccc(c2)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H32N4O2/c1-17-4-5-21-22-19(16-25(21)13-17)15-23-7-6-20(18(14-23)3-2-10-26)24-8-11-27-12-9-24/h4-5,13,16,18,20,26H,2-3,6-12,14-15H2,1H3/t18-,20+/m1/s1
• InChIKey: MTQLVLDZRHNEHK-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-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): -2.7098317
• LogD (pH = 7.4): -0.1866418
• Log P: 1.0359274
• 摩尔折射率: 109.0708 cm^3
• 极化性: 41.892754 Å^3
• 极化表面积: 53.24 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: 0.84
• LOG S: -1.62
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 6